REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hih_1_B DATA FIRST_RESID 7 DATA SEQUENCE AVQNPENPKN KDPFVFVHGF TGFVGEVAAK GENYWGGTKA NLRNHLRKAG DATA SEQUENCE YETYEASVSA LASNHERAVE LYYYLKGGRV DYGAAHSEKY GHERYGKTYE DATA SEQUENCE GVLKDWKPGH PVHFIGHSMG GQTIRLLEHY LRFGDKAEIA YQQQHGGIIS DATA SEQUENCE ELFKGGQDNM VTSITTIATP HNGTHASDDI GNTPTIRNIL YSFAQMSSHL DATA SEQUENCE GTIDFGMDHW GFKRKDGESL TDYNKRIAES KIWDSEDTGL YDLTREGAEK DATA SEQUENCE INQKTELNPN IYYKTYTGVA THETQLGKHI ADLGMEFTKI LTGNYIGSVD DATA SEQUENCE DILWRPNDGL VSEISSQHPS DEKNISVDEN SELHKGTWQV MPTMKGWDHS DATA SEQUENCE DFIGNDALDT KHSAIELTNF YHSISDYLMR IEKAES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.590 177.584 0.009 0.000 1.274 7 A CA 0.000 52.046 52.037 0.015 0.000 0.836 7 A CB 0.000 19.007 19.000 0.012 0.000 0.831 8 V N 1.181 121.097 119.914 0.002 0.000 2.694 8 V HA 0.384 4.503 4.120 -0.001 0.000 0.306 8 V C 0.136 176.221 176.094 -0.015 0.000 1.054 8 V CA 0.006 62.301 62.300 -0.008 0.000 1.161 8 V CB 0.383 32.197 31.823 -0.015 0.000 0.916 8 V HN 0.532 nan 8.190 nan 0.000 0.490 9 Q N 2.934 122.723 119.800 -0.019 0.000 2.316 9 Q HA 0.350 4.689 4.340 -0.001 0.000 0.215 9 Q C -0.039 175.929 176.000 -0.052 0.000 1.020 9 Q CA -0.547 55.242 55.803 -0.024 0.000 0.970 9 Q CB 0.528 29.258 28.738 -0.014 0.000 1.187 9 Q HN 0.902 nan 8.270 nan 0.000 0.546 10 N N 1.462 120.120 118.700 -0.070 0.000 2.479 10 N HA 0.179 4.919 4.740 -0.001 0.000 0.257 10 N C -2.258 173.203 175.510 -0.081 0.000 1.232 10 N CA -0.866 52.119 53.050 -0.109 0.000 0.920 10 N CB -0.129 38.267 38.487 -0.152 0.000 1.105 10 N HN 0.184 nan 8.380 nan 0.000 0.444 11 P HA 0.017 nan 4.420 nan 0.000 0.266 11 P C 0.759 178.020 177.300 -0.065 0.000 1.195 11 P CA -0.049 63.000 63.100 -0.084 0.000 0.768 11 P CB 0.683 32.315 31.700 -0.112 0.000 0.838 12 E N 3.216 123.384 120.200 -0.053 0.000 2.086 12 E HA -0.270 4.079 4.350 -0.001 0.000 0.205 12 E C 0.378 176.953 176.600 -0.042 0.000 1.027 12 E CA 1.880 58.255 56.400 -0.041 0.000 0.830 12 E CB -0.197 29.480 29.700 -0.037 0.000 0.751 12 E HN 0.565 nan 8.360 nan 0.000 0.456 13 N N -0.123 118.545 118.700 -0.053 0.000 2.609 13 N HA 0.245 4.984 4.740 -0.001 0.000 0.268 13 N C -2.782 172.683 175.510 -0.075 0.000 1.106 13 N CA -1.599 51.420 53.050 -0.052 0.000 0.823 13 N CB 1.385 39.846 38.487 -0.043 0.000 1.263 13 N HN -0.108 nan 8.380 nan 0.000 0.533 14 P HA 0.154 nan 4.420 nan 0.000 0.274 14 P C -0.249 176.984 177.300 -0.110 0.000 1.246 14 P CA -0.319 62.710 63.100 -0.119 0.000 0.795 14 P CB 1.276 32.905 31.700 -0.119 0.000 1.006 15 K N 0.021 120.327 120.400 -0.157 0.000 2.365 15 K HA 0.034 4.353 4.320 -0.001 0.000 0.197 15 K C 0.742 177.345 176.600 0.005 0.000 1.042 15 K CA 0.483 56.705 56.287 -0.108 0.000 0.987 15 K CB -0.164 32.203 32.500 -0.221 0.000 0.779 15 K HN 0.545 nan 8.250 nan 0.000 0.484 16 N N 1.252 119.960 118.700 0.014 0.000 2.400 16 N HA 0.047 4.786 4.740 -0.001 0.000 0.288 16 N C 0.121 175.638 175.510 0.011 0.000 1.024 16 N CA -0.481 52.602 53.050 0.055 0.000 0.894 16 N CB 1.776 40.265 38.487 0.004 0.000 1.173 16 N HN -0.105 nan 8.380 nan 0.000 0.487 17 K N -0.236 120.188 120.400 0.040 0.000 2.361 17 K HA 0.164 4.484 4.320 -0.001 0.000 0.196 17 K C -0.783 175.824 176.600 0.012 0.000 1.039 17 K CA 0.567 56.865 56.287 0.018 0.000 1.001 17 K CB 0.271 32.776 32.500 0.008 0.000 0.795 17 K HN 0.335 nan 8.250 nan 0.000 0.495 18 D N 2.530 122.942 120.400 0.019 0.000 2.303 18 D HA 0.282 4.921 4.640 -0.001 0.000 0.236 18 D C -2.634 173.699 176.300 0.055 0.000 1.068 18 D CA -2.240 51.729 54.000 -0.051 0.000 0.830 18 D CB 1.487 42.072 40.800 -0.359 0.000 1.109 18 D HN -0.005 nan 8.370 nan 0.000 0.496 19 P HA 0.050 nan 4.420 nan 0.000 0.268 19 P C -0.365 177.062 177.300 0.211 0.000 1.205 19 P CA -0.166 62.958 63.100 0.040 0.000 0.771 19 P CB 0.298 32.090 31.700 0.154 0.000 0.858 20 F N 1.525 121.508 119.950 0.056 0.000 2.438 20 F HA 0.241 4.767 4.527 -0.001 0.000 0.356 20 F C 0.582 176.388 175.800 0.010 0.000 1.099 20 F CA -0.852 57.127 58.000 -0.035 0.000 1.185 20 F CB 0.019 38.992 39.000 -0.045 0.000 1.115 20 F HN -0.062 nan 8.300 nan 0.000 0.526 21 V N 5.402 125.368 119.914 0.088 0.000 2.376 21 V HA 0.327 4.446 4.120 -0.001 0.000 0.287 21 V C -0.490 175.636 176.094 0.054 0.000 1.015 21 V CA -0.818 61.588 62.300 0.176 0.000 0.834 21 V CB 0.987 32.905 31.823 0.158 0.000 1.001 21 V HN 0.390 nan 8.190 nan 0.000 0.428 22 F N 3.680 123.622 119.950 -0.013 0.000 2.394 22 F HA 0.585 5.111 4.527 -0.001 0.000 0.340 22 F C 0.298 176.121 175.800 0.039 0.000 1.105 22 F CA -0.598 57.286 58.000 -0.193 0.000 1.124 22 F CB 1.689 40.141 39.000 -0.913 0.000 1.145 22 F HN 0.172 nan 8.300 nan 0.000 0.505 23 V N 3.280 123.410 119.914 0.360 0.000 2.376 23 V HA 0.218 4.337 4.120 -0.001 0.000 0.287 23 V C -0.263 176.070 176.094 0.397 0.000 1.015 23 V CA -1.001 61.425 62.300 0.210 0.000 0.834 23 V CB 0.560 32.375 31.823 -0.013 0.000 1.001 23 V HN 0.823 nan 8.190 nan 0.000 0.428 24 H N 2.634 121.877 119.070 0.288 0.000 2.660 24 H HA 0.719 5.274 4.556 -0.001 0.000 0.374 24 H C 0.652 175.921 175.328 -0.098 0.000 1.291 24 H CA 0.354 56.272 56.048 -0.217 0.000 1.437 24 H CB 0.728 29.858 29.762 -1.053 0.000 1.509 24 H HN 0.601 nan 8.280 nan 0.000 0.614 25 G N -0.441 108.471 108.800 0.186 0.000 3.075 25 G HA2 0.106 4.065 3.960 -0.001 0.000 0.156 25 G HA3 0.106 4.065 3.960 -0.001 0.000 0.156 25 G C 0.117 175.226 174.900 0.348 0.000 1.403 25 G CA -0.408 44.845 45.100 0.256 0.000 1.033 25 G HN 0.576 nan 8.290 nan 0.000 0.589 26 F N 1.732 121.786 119.950 0.172 0.000 2.128 26 F HA -0.034 4.492 4.527 -0.001 0.000 0.295 26 F C 3.148 179.026 175.800 0.130 0.000 1.100 26 F CA 2.241 60.324 58.000 0.137 0.000 1.260 26 F CB -0.723 38.347 39.000 0.116 0.000 1.009 26 F HN 0.362 nan 8.300 nan 0.000 0.476 27 T N -0.998 113.662 114.554 0.177 0.000 2.607 27 T HA -0.050 4.299 4.350 -0.001 0.000 0.267 27 T C 1.579 176.175 174.700 -0.173 0.000 1.049 27 T CA 1.035 63.176 62.100 0.069 0.000 1.162 27 T CB -1.630 67.386 68.868 0.247 0.000 0.863 27 T HN 0.737 nan 8.240 nan 0.000 0.424 28 G N 1.644 110.356 108.800 -0.147 0.000 2.460 28 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.259 28 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.259 28 G C -0.417 173.709 174.900 -1.290 0.000 0.959 28 G CA -0.459 44.169 45.100 -0.786 0.000 1.330 28 G HN 0.590 nan 8.290 nan 0.000 0.451 29 F N 0.794 120.419 119.950 -0.542 0.000 2.915 29 F HA 0.510 5.036 4.527 -0.001 0.000 0.350 29 F C 0.372 176.046 175.800 -0.210 0.000 1.248 29 F CA -0.590 57.215 58.000 -0.323 0.000 1.084 29 F CB 1.811 40.721 39.000 -0.150 0.000 1.391 29 F HN 0.586 nan 8.300 nan 0.000 0.548 30 V N 0.489 120.391 119.914 -0.020 0.000 3.155 30 V HA 1.058 5.177 4.120 -0.001 0.000 0.313 30 V C 0.469 176.657 176.094 0.156 0.000 1.162 30 V CA 0.047 62.423 62.300 0.127 0.000 1.048 30 V CB 1.136 33.087 31.823 0.213 0.000 1.092 30 V HN 1.242 nan 8.190 nan 0.000 0.447 31 G N 1.348 110.248 108.800 0.168 0.000 2.561 31 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.289 31 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.289 31 G C 0.203 175.181 174.900 0.130 0.000 1.169 31 G CA 0.800 45.999 45.100 0.165 0.000 0.980 31 G HN 1.192 nan 8.290 nan 0.000 0.550 32 E N 0.575 120.853 120.200 0.130 0.000 2.651 32 E HA 0.394 4.743 4.350 -0.001 0.000 0.213 32 E C 1.406 178.057 176.600 0.084 0.000 1.028 32 E CA 0.422 56.878 56.400 0.092 0.000 1.183 32 E CB 0.645 30.395 29.700 0.083 0.000 1.188 32 E HN 0.840 nan 8.360 nan 0.000 0.444 33 V N -3.359 116.620 119.914 0.108 0.000 3.528 33 V HA 0.487 4.606 4.120 -0.001 0.000 0.294 33 V C 0.711 176.826 176.094 0.035 0.000 1.404 33 V CA -0.272 62.090 62.300 0.103 0.000 1.065 33 V CB 0.387 32.336 31.823 0.210 0.000 0.904 33 V HN 0.124 nan 8.190 nan 0.000 0.435 34 A N 0.915 123.759 122.820 0.039 0.000 2.287 34 A HA 0.900 5.219 4.320 -0.001 0.000 0.273 34 A C 0.773 178.301 177.584 -0.093 0.000 1.091 34 A CA 0.247 52.270 52.037 -0.022 0.000 0.817 34 A CB 0.730 19.767 19.000 0.062 0.000 1.069 34 A HN 1.080 nan 8.150 nan 0.000 0.492 35 A N 0.370 123.109 122.820 -0.135 0.000 2.296 35 A HA 0.415 4.735 4.320 -0.001 0.000 0.276 35 A C 1.402 178.952 177.584 -0.057 0.000 1.356 35 A CA 0.486 52.452 52.037 -0.119 0.000 0.825 35 A CB -0.161 18.751 19.000 -0.146 0.000 1.308 35 A HN 0.916 nan 8.150 nan 0.000 0.515 36 K N -0.898 119.472 120.400 -0.051 0.000 1.972 36 K HA -0.170 4.149 4.320 -0.001 0.000 0.227 36 K C 1.529 178.120 176.600 -0.014 0.000 1.046 36 K CA 2.078 58.348 56.287 -0.028 0.000 1.013 36 K CB -0.585 31.898 32.500 -0.030 0.000 0.741 36 K HN 0.739 nan 8.250 nan 0.000 0.446 37 G N 0.415 109.206 108.800 -0.015 0.000 3.371 37 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.248 37 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.248 37 G C -0.436 174.465 174.900 0.002 0.000 1.161 37 G CA -0.242 44.856 45.100 -0.004 0.000 0.796 37 G HN 0.224 nan 8.290 nan 0.000 0.539 38 E N 1.282 121.481 120.200 -0.002 0.000 2.220 38 E HA 0.167 4.516 4.350 -0.001 0.000 0.272 38 E C -0.387 176.244 176.600 0.051 0.000 1.099 38 E CA -0.247 56.161 56.400 0.013 0.000 0.907 38 E CB 0.173 29.866 29.700 -0.011 0.000 1.022 38 E HN 0.207 nan 8.360 nan 0.000 0.428 39 N N 4.255 122.989 118.700 0.057 0.000 2.491 39 N HA 0.080 4.819 4.740 -0.001 0.000 0.274 39 N C -0.682 174.882 175.510 0.090 0.000 1.023 39 N CA -0.503 52.600 53.050 0.090 0.000 0.902 39 N CB 0.403 38.928 38.487 0.063 0.000 1.267 39 N HN 0.533 nan 8.380 nan 0.000 0.503 40 Y N 3.356 123.653 120.300 -0.006 0.000 2.153 40 Y HA 0.152 4.701 4.550 -0.001 0.000 0.289 40 Y C -0.068 175.690 175.900 -0.238 0.000 1.127 40 Y CA 1.295 59.309 58.100 -0.143 0.000 1.131 40 Y CB 0.121 38.446 38.460 -0.226 0.000 0.995 40 Y HN 0.598 nan 8.280 nan 0.000 0.505 41 W N 1.408 122.815 121.300 0.177 0.000 2.072 41 W HA 0.426 5.085 4.660 -0.001 0.000 0.413 41 W C 0.833 177.267 176.519 -0.141 0.000 0.865 41 W CA 0.664 57.998 57.345 -0.018 0.000 1.579 41 W CB 0.462 29.864 29.460 -0.097 0.000 1.720 41 W HN 0.429 nan 8.180 nan 0.000 0.301 42 G N 0.274 109.072 108.800 -0.005 0.000 2.624 42 G HA2 0.074 4.034 3.960 -0.001 0.000 0.190 42 G HA3 0.074 4.034 3.960 -0.001 0.000 0.190 42 G C 0.845 175.722 174.900 -0.038 0.000 1.008 42 G CA -0.328 44.758 45.100 -0.024 0.000 0.731 42 G HN 1.116 nan 8.290 nan 0.000 0.478 43 G N -0.268 108.502 108.800 -0.050 0.000 2.582 43 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.288 43 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.288 43 G C 1.388 176.276 174.900 -0.020 0.000 1.247 43 G CA 2.645 47.717 45.100 -0.045 0.000 0.972 43 G HN 1.994 nan 8.290 nan 0.000 0.557 44 T N -1.387 113.154 114.554 -0.022 0.000 3.113 44 T HA 0.243 4.592 4.350 -0.001 0.000 0.256 44 T C 1.866 176.559 174.700 -0.012 0.000 1.131 44 T CA 1.648 63.739 62.100 -0.014 0.000 1.074 44 T CB 0.052 68.910 68.868 -0.017 0.000 0.944 44 T HN 0.629 nan 8.240 nan 0.000 0.516 45 K N 1.259 121.650 120.400 -0.015 0.000 2.098 45 K HA 0.478 4.797 4.320 -0.001 0.000 0.203 45 K C 0.918 177.516 176.600 -0.003 0.000 1.051 45 K CA 0.845 57.127 56.287 -0.009 0.000 0.957 45 K CB 0.139 32.631 32.500 -0.012 0.000 0.738 45 K HN 0.480 nan 8.250 nan 0.000 0.447 46 A N 0.926 123.741 122.820 -0.009 0.000 2.608 46 A HA 0.306 4.626 4.320 -0.001 0.000 0.292 46 A C -1.670 175.904 177.584 -0.016 0.000 1.066 46 A CA -0.798 51.233 52.037 -0.011 0.000 0.676 46 A CB 1.132 20.114 19.000 -0.031 0.000 1.277 46 A HN 0.093 nan 8.150 nan 0.000 0.413 47 N N 1.719 120.416 118.700 -0.005 0.000 2.589 47 N HA 0.299 5.038 4.740 -0.001 0.000 0.232 47 N C 0.482 175.976 175.510 -0.026 0.000 1.015 47 N CA -0.309 52.739 53.050 -0.003 0.000 0.931 47 N CB 0.659 39.157 38.487 0.018 0.000 1.150 47 N HN 0.617 nan 8.380 nan 0.000 0.512 48 L N 2.229 123.387 121.223 -0.108 0.000 2.141 48 L HA -0.044 4.295 4.340 -0.001 0.000 0.209 48 L C 2.563 179.340 176.870 -0.155 0.000 1.094 48 L CA 0.757 55.466 54.840 -0.217 0.000 0.763 48 L CB -0.111 41.654 42.059 -0.491 0.000 0.908 48 L HN 0.470 nan 8.230 nan 0.000 0.437 49 R N 0.205 120.615 120.500 -0.150 0.000 2.066 49 R HA -0.127 4.213 4.340 -0.001 0.000 0.232 49 R C 2.093 178.374 176.300 -0.032 0.000 1.131 49 R CA 1.362 57.388 56.100 -0.123 0.000 0.955 49 R CB -0.222 30.022 30.300 -0.093 0.000 0.851 49 R HN 0.404 nan 8.270 nan 0.000 0.432 50 N N 0.087 118.787 118.700 0.000 0.000 2.104 50 N HA -0.212 4.527 4.740 -0.001 0.000 0.190 50 N C 1.647 177.186 175.510 0.049 0.000 1.024 50 N CA 1.545 54.608 53.050 0.021 0.000 0.853 50 N CB -0.496 38.009 38.487 0.031 0.000 1.008 50 N HN 0.475 nan 8.380 nan 0.000 0.424 51 H N -0.054 119.002 119.070 -0.023 0.000 2.333 51 H HA 0.047 4.602 4.556 -0.001 0.000 0.302 51 H C 1.790 177.154 175.328 0.060 0.000 1.075 51 H CA 1.071 57.125 56.048 0.009 0.000 1.348 51 H CB -0.135 29.611 29.762 -0.028 0.000 1.393 51 H HN -0.041 nan 8.280 nan 0.000 0.509 52 L N 0.904 122.249 121.223 0.203 0.000 2.083 52 L HA -0.057 4.282 4.340 -0.001 0.000 0.209 52 L C 2.417 179.380 176.870 0.156 0.000 1.083 52 L CA 1.535 56.531 54.840 0.261 0.000 0.752 52 L CB -0.768 41.439 42.059 0.247 0.000 0.899 52 L HN 0.313 nan 8.230 nan 0.000 0.433 53 R N -0.889 119.635 120.500 0.039 0.000 2.115 53 R HA -0.088 4.251 4.340 -0.001 0.000 0.226 53 R C 2.123 178.387 176.300 -0.060 0.000 1.100 53 R CA 0.733 56.818 56.100 -0.026 0.000 0.980 53 R CB -0.101 30.169 30.300 -0.050 0.000 0.875 53 R HN 0.319 nan 8.270 nan 0.000 0.445 54 K N 0.245 120.608 120.400 -0.062 0.000 2.217 54 K HA 0.004 4.323 4.320 -0.001 0.000 0.202 54 K C 1.842 178.372 176.600 -0.118 0.000 1.051 54 K CA 1.044 57.281 56.287 -0.084 0.000 0.952 54 K CB 0.095 32.550 32.500 -0.075 0.000 0.736 54 K HN 0.105 nan 8.250 nan 0.000 0.453 55 A N 0.297 123.041 122.820 -0.127 0.000 2.206 55 A HA 0.096 4.415 4.320 -0.001 0.000 0.211 55 A C 1.400 178.776 177.584 -0.347 0.000 1.158 55 A CA 1.223 53.169 52.037 -0.153 0.000 0.761 55 A CB -0.181 18.832 19.000 0.022 0.000 0.801 55 A HN 0.434 nan 8.150 nan 0.000 0.473 56 G N -3.047 105.559 108.800 -0.324 0.000 2.192 56 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.193 56 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.193 56 G C -0.164 174.474 174.900 -0.436 0.000 0.999 56 G CA -0.062 44.804 45.100 -0.390 0.000 0.659 56 G HN 0.349 nan 8.290 nan 0.000 0.503 57 Y N 1.109 121.330 120.300 -0.132 0.000 2.323 57 Y HA 0.581 5.130 4.550 -0.001 0.000 0.331 57 Y C 0.694 176.409 175.900 -0.308 0.000 1.092 57 Y CA -1.045 56.893 58.100 -0.269 0.000 1.150 57 Y CB 1.125 39.418 38.460 -0.277 0.000 1.200 57 Y HN 0.182 nan 8.280 nan 0.000 0.472 58 E N 2.675 122.731 120.200 -0.240 0.000 2.105 58 E HA 0.230 4.580 4.350 -0.001 0.000 0.285 58 E C -0.651 175.718 176.600 -0.385 0.000 1.055 58 E CA -0.298 55.923 56.400 -0.299 0.000 0.843 58 E CB 0.460 30.023 29.700 -0.229 0.000 1.067 58 E HN 0.761 nan 8.360 nan 0.000 0.398 59 T N 1.448 115.773 114.554 -0.382 0.000 2.930 59 T HA 0.548 4.897 4.350 -0.001 0.000 0.290 59 T C -0.946 173.453 174.700 -0.503 0.000 1.052 59 T CA -0.612 61.368 62.100 -0.200 0.000 1.017 59 T CB 0.912 69.826 68.868 0.076 0.000 1.137 59 T HN 0.320 nan 8.240 nan 0.000 0.511 60 Y N -0.697 119.714 120.300 0.183 0.000 2.534 60 Y HA 0.555 5.104 4.550 -0.001 0.000 0.345 60 Y C -0.167 175.856 175.900 0.204 0.000 1.031 60 Y CA -1.072 57.139 58.100 0.184 0.000 1.022 60 Y CB 2.346 40.926 38.460 0.200 0.000 1.292 60 Y HN 0.714 nan 8.280 nan 0.000 0.459 61 E N 1.598 121.987 120.200 0.315 0.000 2.141 61 E HA 0.632 4.981 4.350 -0.001 0.000 0.259 61 E C -0.858 175.745 176.600 0.006 0.000 0.883 61 E CA -0.816 55.687 56.400 0.171 0.000 0.744 61 E CB 1.357 31.138 29.700 0.135 0.000 1.150 61 E HN 0.701 nan 8.360 nan 0.000 0.420 62 A N 2.691 125.389 122.820 -0.204 0.000 2.483 62 A HA 0.173 4.492 4.320 -0.001 0.000 0.238 62 A C 0.187 177.522 177.584 -0.416 0.000 1.070 62 A CA 0.073 51.596 52.037 -0.858 0.000 0.770 62 A CB 0.693 19.386 19.000 -0.512 0.000 1.008 62 A HN 0.430 nan 8.150 nan 0.000 0.497 63 S N 0.524 115.931 115.700 -0.488 0.000 2.566 63 S HA 0.563 5.032 4.470 -0.001 0.000 0.324 63 S C -0.320 174.378 174.600 0.164 0.000 1.081 63 S CA -0.127 58.123 58.200 0.083 0.000 1.105 63 S CB 0.153 63.483 63.200 0.215 0.000 0.981 63 S HN 1.532 nan 8.310 nan 0.000 0.464 64 V N 2.116 122.170 119.914 0.233 0.000 3.158 64 V HA 0.776 4.896 4.120 -0.001 0.000 0.311 64 V C 0.276 176.516 176.094 0.243 0.000 1.181 64 V CA -1.081 61.323 62.300 0.174 0.000 1.054 64 V CB 1.328 33.136 31.823 -0.025 0.000 1.085 64 V HN 0.657 nan 8.190 nan 0.000 0.446 65 S N 0.643 116.467 115.700 0.207 0.000 2.549 65 S HA 0.427 4.896 4.470 -0.001 0.000 0.286 65 S C 1.366 176.060 174.600 0.157 0.000 1.314 65 S CA 0.242 58.557 58.200 0.192 0.000 1.062 65 S CB 0.791 64.117 63.200 0.210 0.000 0.865 65 S HN 1.742 nan 8.310 nan 0.000 0.498 66 A N 4.838 127.678 122.820 0.033 0.000 1.898 66 A HA 0.103 4.422 4.320 -0.001 0.000 0.216 66 A C 1.821 179.441 177.584 0.060 0.000 1.181 66 A CA 1.123 53.094 52.037 -0.111 0.000 0.620 66 A CB -0.432 18.291 19.000 -0.463 0.000 0.819 66 A HN 0.851 nan 8.150 nan 0.000 0.442 67 L N -1.472 119.874 121.223 0.205 0.000 2.664 67 L HA 0.313 4.653 4.340 -0.001 0.000 0.233 67 L C 1.282 178.399 176.870 0.411 0.000 1.113 67 L CA -0.017 55.041 54.840 0.362 0.000 0.896 67 L CB -0.099 42.183 42.059 0.371 0.000 1.163 67 L HN 0.345 nan 8.230 nan 0.000 0.497 68 A N 0.632 123.643 122.820 0.318 0.000 2.327 68 A HA 0.391 4.710 4.320 -0.001 0.000 0.255 68 A C 0.806 178.524 177.584 0.223 0.000 1.099 68 A CA -0.029 52.172 52.037 0.272 0.000 0.801 68 A CB 0.251 19.358 19.000 0.179 0.000 1.062 68 A HN 0.307 nan 8.150 nan 0.000 0.496 69 S N 0.343 116.147 115.700 0.174 0.000 2.596 69 S HA 0.049 4.518 4.470 -0.001 0.000 0.260 69 S C 0.839 175.519 174.600 0.132 0.000 1.336 69 S CA -0.111 58.179 58.200 0.150 0.000 0.993 69 S CB 0.304 63.584 63.200 0.134 0.000 0.923 69 S HN 0.659 nan 8.310 nan 0.000 0.567 70 N N 0.538 119.315 118.700 0.128 0.000 2.244 70 N HA -0.149 4.590 4.740 -0.001 0.000 0.183 70 N C 1.581 177.174 175.510 0.138 0.000 1.016 70 N CA 1.514 54.627 53.050 0.105 0.000 0.866 70 N CB -0.810 37.721 38.487 0.075 0.000 0.980 70 N HN 0.907 nan 8.380 nan 0.000 0.430 71 H N 1.185 120.316 119.070 0.101 0.000 2.267 71 H HA -0.092 4.464 4.556 -0.001 0.000 0.297 71 H C 1.812 177.219 175.328 0.131 0.000 1.080 71 H CA 2.055 58.201 56.048 0.163 0.000 1.278 71 H CB 0.079 29.861 29.762 0.034 0.000 1.365 71 H HN 0.023 nan 8.280 nan 0.000 0.489 72 E N 0.177 120.431 120.200 0.089 0.000 2.049 72 E HA -0.176 4.173 4.350 -0.001 0.000 0.198 72 E C 2.474 179.145 176.600 0.118 0.000 1.007 72 E CA 1.675 58.039 56.400 -0.060 0.000 0.809 72 E CB -0.080 29.395 29.700 -0.375 0.000 0.749 72 E HN 0.443 nan 8.360 nan 0.000 0.450 73 R N -0.422 120.131 120.500 0.088 0.000 2.120 73 R HA -0.015 4.324 4.340 -0.001 0.000 0.234 73 R C 2.196 178.538 176.300 0.071 0.000 1.123 73 R CA 1.084 57.237 56.100 0.088 0.000 0.975 73 R CB -0.220 30.112 30.300 0.053 0.000 0.866 73 R HN 0.159 nan 8.270 nan 0.000 0.446 74 A N 0.377 123.242 122.820 0.074 0.000 1.929 74 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 74 A C 2.268 179.937 177.584 0.142 0.000 1.176 74 A CA 0.981 53.066 52.037 0.080 0.000 0.628 74 A CB -0.303 18.756 19.000 0.098 0.000 0.816 74 A HN 0.098 nan 8.150 nan 0.000 0.444 75 V N 0.200 120.199 119.914 0.143 0.000 2.295 75 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 75 V C 2.383 178.684 176.094 0.345 0.000 1.049 75 V CA 2.317 64.738 62.300 0.203 0.000 1.024 75 V CB -0.872 31.079 31.823 0.214 0.000 0.648 75 V HN 0.639 nan 8.190 nan 0.000 0.447 76 E N -0.123 120.255 120.200 0.297 0.000 2.118 76 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 76 E C 2.232 178.874 176.600 0.071 0.000 0.992 76 E CA 1.236 57.795 56.400 0.266 0.000 0.804 76 E CB -0.195 29.688 29.700 0.304 0.000 0.741 76 E HN 0.479 nan 8.360 nan 0.000 0.458 77 L N 0.108 121.376 121.223 0.075 0.000 2.046 77 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 77 L C 2.452 179.398 176.870 0.126 0.000 1.077 77 L CA 1.362 56.219 54.840 0.028 0.000 0.747 77 L CB -0.241 41.801 42.059 -0.027 0.000 0.896 77 L HN 0.242 nan 8.230 nan 0.000 0.432 78 Y N -0.435 119.916 120.300 0.086 0.000 2.128 78 Y HA -0.336 4.213 4.550 -0.001 0.000 0.284 78 Y C 2.181 178.062 175.900 -0.031 0.000 1.154 78 Y CA 1.971 60.137 58.100 0.110 0.000 1.149 78 Y CB -0.554 37.872 38.460 -0.057 0.000 0.976 78 Y HN 0.160 nan 8.280 nan 0.000 0.505 79 Y N -1.856 118.445 120.300 0.002 0.000 2.395 79 Y HA -0.166 4.383 4.550 -0.001 0.000 0.293 79 Y C 2.260 177.995 175.900 -0.274 0.000 1.123 79 Y CA 1.316 59.354 58.100 -0.103 0.000 1.227 79 Y CB -0.878 37.647 38.460 0.109 0.000 1.012 79 Y HN 0.319 nan 8.280 nan 0.000 0.552 80 Y N 0.286 120.262 120.300 -0.539 0.000 2.181 80 Y HA -0.245 4.304 4.550 -0.001 0.000 0.288 80 Y C 1.686 177.396 175.900 -0.318 0.000 1.146 80 Y CA 1.550 59.220 58.100 -0.717 0.000 1.164 80 Y CB -0.450 37.604 38.460 -0.677 0.000 0.982 80 Y HN 0.041 nan 8.280 nan 0.000 0.515 81 L N -0.252 120.748 121.223 -0.373 0.000 2.084 81 L HA -0.092 4.247 4.340 -0.001 0.000 0.202 81 L C 2.472 179.141 176.870 -0.335 0.000 1.074 81 L CA 1.337 55.900 54.840 -0.462 0.000 0.757 81 L CB -0.475 41.291 42.059 -0.490 0.000 0.918 81 L HN -0.024 nan 8.230 nan 0.000 0.444 82 K N -0.054 120.182 120.400 -0.275 0.000 2.243 82 K HA 0.131 4.450 4.320 -0.001 0.000 0.201 82 K C 0.534 177.027 176.600 -0.180 0.000 1.051 82 K CA 0.563 56.694 56.287 -0.261 0.000 0.970 82 K CB 0.187 32.377 32.500 -0.518 0.000 0.755 82 K HN 0.362 nan 8.250 nan 0.000 0.465 83 G N 0.117 108.854 108.800 -0.105 0.000 2.721 83 G HA2 0.174 4.133 3.960 -0.001 0.000 0.686 83 G HA3 0.174 4.133 3.960 -0.001 0.000 0.686 83 G C -0.085 174.932 174.900 0.196 0.000 1.236 83 G CA -0.594 44.538 45.100 0.054 0.000 0.786 83 G HN 0.566 nan 8.290 nan 0.000 0.616 84 G N 0.181 109.137 108.800 0.260 0.000 2.347 84 G HA2 0.478 4.437 3.960 -0.001 0.000 0.341 84 G HA3 0.478 4.437 3.960 -0.001 0.000 0.341 84 G C -0.292 174.684 174.900 0.127 0.000 1.287 84 G CA 0.110 45.358 45.100 0.247 0.000 0.984 84 G HN 1.258 nan 8.290 nan 0.000 0.526 85 R N 0.281 120.774 120.500 -0.011 0.000 2.288 85 R HA 0.413 4.752 4.340 -0.001 0.000 0.330 85 R C 0.637 176.627 176.300 -0.517 0.000 1.069 85 R CA -0.351 55.653 56.100 -0.160 0.000 0.941 85 R CB 0.380 30.617 30.300 -0.104 0.000 0.998 85 R HN 0.472 nan 8.270 nan 0.000 0.452 86 V N 4.495 124.047 119.914 -0.604 0.000 2.644 86 V HA -0.147 3.972 4.120 -0.001 0.000 0.305 86 V C 0.384 176.092 176.094 -0.643 0.000 1.053 86 V CA 0.936 62.683 62.300 -0.923 0.000 1.186 86 V CB 0.681 32.192 31.823 -0.521 0.000 0.895 86 V HN 0.704 nan 8.190 nan 0.000 0.490 87 D N 3.864 123.923 120.400 -0.569 0.000 2.440 87 D HA 0.296 4.935 4.640 -0.001 0.000 0.252 87 D C 0.005 176.301 176.300 -0.007 0.000 1.180 87 D CA -0.480 53.389 54.000 -0.218 0.000 0.894 87 D CB 0.858 41.707 40.800 0.081 0.000 1.111 87 D HN 0.405 nan 8.370 nan 0.000 0.544 88 Y N 2.322 122.654 120.300 0.055 0.000 2.583 88 Y HA 0.325 4.875 4.550 -0.001 0.000 0.293 88 Y C 1.556 177.569 175.900 0.188 0.000 1.157 88 Y CA 0.603 58.822 58.100 0.199 0.000 1.315 88 Y CB -0.034 38.558 38.460 0.220 0.000 1.021 88 Y HN 0.604 nan 8.280 nan 0.000 0.536 89 G N -0.674 108.183 108.800 0.096 0.000 3.225 89 G HA2 0.129 4.089 3.960 -0.001 0.000 0.686 89 G HA3 0.129 4.089 3.960 -0.001 0.000 0.686 89 G C 0.631 175.366 174.900 -0.276 0.000 1.105 89 G CA -0.509 44.445 45.100 -0.244 0.000 0.831 89 G HN 0.414 nan 8.290 nan 0.000 0.578 90 A N 1.868 124.466 122.820 -0.370 0.000 1.877 90 A HA 0.312 4.631 4.320 -0.001 0.000 0.216 90 A C 2.878 179.998 177.584 -0.772 0.000 1.186 90 A CA 3.182 54.909 52.037 -0.517 0.000 0.620 90 A CB -0.745 17.967 19.000 -0.479 0.000 0.822 90 A HN 2.469 nan 8.150 nan 0.000 0.443 91 A N -0.792 121.497 122.820 -0.884 0.000 1.841 91 A HA -0.141 4.178 4.320 -0.001 0.000 0.214 91 A C 2.022 179.338 177.584 -0.448 0.000 1.195 91 A CA 2.076 53.659 52.037 -0.756 0.000 0.611 91 A CB -1.111 17.608 19.000 -0.468 0.000 0.835 91 A HN 0.795 nan 8.150 nan 0.000 0.443 92 H N 0.442 119.252 119.070 -0.433 0.000 2.321 92 H HA -0.139 4.417 4.556 -0.001 0.000 0.295 92 H C 2.193 177.321 175.328 -0.333 0.000 1.102 92 H CA 2.427 58.274 56.048 -0.335 0.000 1.266 92 H CB -0.227 29.307 29.762 -0.381 0.000 1.363 92 H HN 0.389 nan 8.280 nan 0.000 0.492 93 S N -0.298 115.130 115.700 -0.454 0.000 2.368 93 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 93 S C 2.060 176.298 174.600 -0.603 0.000 1.030 93 S CA 1.349 59.112 58.200 -0.727 0.000 0.999 93 S CB -0.227 62.684 63.200 -0.481 0.000 0.844 93 S HN 0.481 nan 8.310 nan 0.000 0.459 94 E N 1.540 121.464 120.200 -0.461 0.000 2.077 94 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 94 E C 1.998 178.394 176.600 -0.341 0.000 0.989 94 E CA 1.081 57.273 56.400 -0.348 0.000 0.800 94 E CB -0.102 29.407 29.700 -0.317 0.000 0.746 94 E HN 0.404 nan 8.360 nan 0.000 0.452 95 K N -1.000 119.136 120.400 -0.441 0.000 2.097 95 K HA -0.158 4.161 4.320 -0.001 0.000 0.205 95 K C 1.224 177.463 176.600 -0.602 0.000 1.050 95 K CA 1.292 57.262 56.287 -0.530 0.000 0.938 95 K CB -0.071 32.019 32.500 -0.684 0.000 0.718 95 K HN 0.230 nan 8.250 nan 0.000 0.442 96 Y N -0.741 119.345 120.300 -0.356 0.000 2.497 96 Y HA 0.232 4.782 4.550 -0.001 0.000 0.265 96 Y C 1.115 176.970 175.900 -0.075 0.000 1.111 96 Y CA 0.476 58.461 58.100 -0.191 0.000 1.288 96 Y CB 0.979 39.319 38.460 -0.201 0.000 1.082 96 Y HN 0.299 nan 8.280 nan 0.000 0.536 97 G N 0.995 109.709 108.800 -0.143 0.000 2.255 97 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.239 97 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.239 97 G C -0.381 174.479 174.900 -0.068 0.000 1.083 97 G CA 0.232 45.292 45.100 -0.066 0.000 0.826 97 G HN 0.653 nan 8.290 nan 0.000 0.493 98 H N -2.192 116.697 119.070 -0.302 0.000 2.908 98 H HA 0.832 5.388 4.556 -0.001 0.000 0.350 98 H C 0.059 175.235 175.328 -0.253 0.000 1.217 98 H CA -0.954 54.825 56.048 -0.448 0.000 1.168 98 H CB 0.740 29.783 29.762 -1.199 0.000 1.891 98 H HN 0.017 nan 8.280 nan 0.000 0.566 99 E N 0.405 120.658 120.200 0.088 0.000 2.437 99 E HA -0.042 4.307 4.350 -0.001 0.000 0.263 99 E C 0.788 177.506 176.600 0.197 0.000 1.030 99 E CA 0.068 56.545 56.400 0.129 0.000 0.934 99 E CB 1.001 30.798 29.700 0.162 0.000 0.943 99 E HN 0.729 nan 8.360 nan 0.000 0.444 100 R N 1.881 122.403 120.500 0.037 0.000 2.090 100 R HA -0.016 4.324 4.340 -0.001 0.000 0.219 100 R C 0.074 176.246 176.300 -0.213 0.000 1.100 100 R CA 0.736 56.755 56.100 -0.135 0.000 0.991 100 R CB 0.257 30.318 30.300 -0.399 0.000 0.893 100 R HN 0.395 nan 8.270 nan 0.000 0.443 101 Y N -1.111 119.219 120.300 0.050 0.000 2.419 101 Y HA 0.539 5.088 4.550 -0.001 0.000 0.328 101 Y C 0.839 176.696 175.900 -0.072 0.000 1.162 101 Y CA -0.366 57.681 58.100 -0.088 0.000 1.174 101 Y CB 1.851 40.266 38.460 -0.075 0.000 1.228 101 Y HN 0.070 nan 8.280 nan 0.000 0.473 102 G N 0.786 109.543 108.800 -0.072 0.000 3.252 102 G HA2 0.424 4.384 3.960 -0.001 0.000 0.181 102 G HA3 0.424 4.384 3.960 -0.001 0.000 0.181 102 G C -1.021 173.851 174.900 -0.047 0.000 1.187 102 G CA -1.157 43.929 45.100 -0.023 0.000 0.886 102 G HN 0.434 nan 8.290 nan 0.000 0.615 103 K N -0.150 120.216 120.400 -0.057 0.000 2.187 103 K HA 0.406 4.725 4.320 -0.001 0.000 0.247 103 K C -0.014 176.485 176.600 -0.167 0.000 1.019 103 K CA 0.301 56.512 56.287 -0.127 0.000 0.893 103 K CB 0.560 32.923 32.500 -0.227 0.000 1.025 103 K HN 0.555 nan 8.250 nan 0.000 0.500 104 T N -0.368 114.084 114.554 -0.169 0.000 2.792 104 T HA 0.357 4.706 4.350 -0.001 0.000 0.280 104 T C -0.876 173.763 174.700 -0.102 0.000 0.990 104 T CA -0.748 61.299 62.100 -0.088 0.000 0.960 104 T CB 0.213 69.053 68.868 -0.046 0.000 0.939 104 T HN 0.303 nan 8.240 nan 0.000 0.439 105 Y N 1.908 122.239 120.300 0.051 0.000 2.354 105 Y HA 0.382 4.931 4.550 -0.001 0.000 0.322 105 Y C 1.800 177.710 175.900 0.017 0.000 1.253 105 Y CA -0.802 57.337 58.100 0.064 0.000 1.272 105 Y CB 1.020 39.543 38.460 0.105 0.000 1.255 105 Y HN 0.624 nan 8.280 nan 0.000 0.500 106 E N 1.461 121.752 120.200 0.152 0.000 2.072 106 E HA 0.041 4.390 4.350 -0.001 0.000 0.191 106 E C 0.379 176.978 176.600 -0.001 0.000 0.985 106 E CA 1.352 57.782 56.400 0.051 0.000 0.801 106 E CB -0.312 29.403 29.700 0.026 0.000 0.750 106 E HN 0.893 nan 8.360 nan 0.000 0.452 107 G N 0.156 108.912 108.800 -0.073 0.000 3.439 107 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.686 107 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.686 107 G C 0.467 175.196 174.900 -0.285 0.000 1.075 107 G CA 0.145 45.124 45.100 -0.201 0.000 0.926 107 G HN 0.361 nan 8.290 nan 0.000 0.485 108 V N 0.570 120.183 119.914 -0.502 0.000 3.590 108 V HA 0.581 4.701 4.120 -0.001 0.000 0.265 108 V C 1.105 176.874 176.094 -0.542 0.000 1.239 108 V CA 0.926 62.912 62.300 -0.523 0.000 1.117 108 V CB 0.256 31.631 31.823 -0.746 0.000 0.818 108 V HN 0.756 nan 8.190 nan 0.000 0.451 109 L N 1.042 121.982 121.223 -0.472 0.000 2.502 109 L HA 0.431 4.770 4.340 -0.001 0.000 0.249 109 L C 0.998 177.777 176.870 -0.153 0.000 1.446 109 L CA -0.242 54.407 54.840 -0.318 0.000 0.887 109 L CB 1.245 43.065 42.059 -0.397 0.000 1.126 109 L HN 0.091 nan 8.230 nan 0.000 0.509 110 K N -0.516 119.804 120.400 -0.133 0.000 2.211 110 K HA -0.087 4.232 4.320 -0.001 0.000 0.203 110 K C 0.655 177.216 176.600 -0.064 0.000 1.050 110 K CA 0.859 57.089 56.287 -0.095 0.000 0.945 110 K CB 0.299 32.746 32.500 -0.088 0.000 0.732 110 K HN 0.446 nan 8.250 nan 0.000 0.451 111 D N -0.063 120.299 120.400 -0.062 0.000 2.324 111 D HA -0.065 4.574 4.640 -0.001 0.000 0.235 111 D C -0.475 175.822 176.300 -0.004 0.000 1.095 111 D CA 0.071 54.022 54.000 -0.083 0.000 0.871 111 D CB -0.028 40.682 40.800 -0.150 0.000 0.906 111 D HN 0.163 nan 8.370 nan 0.000 0.522 112 W N 3.864 125.067 121.300 -0.161 0.000 2.585 112 W HA 0.121 4.780 4.660 -0.001 0.000 0.337 112 W C 0.274 176.739 176.519 -0.090 0.000 1.226 112 W CA -0.732 56.538 57.345 -0.125 0.000 1.463 112 W CB -0.228 29.131 29.460 -0.168 0.000 1.458 112 W HN -0.171 nan 8.180 nan 0.000 0.458 113 K N 5.500 125.777 120.400 -0.205 0.000 2.499 113 K HA 0.614 4.933 4.320 -0.001 0.000 0.277 113 K C -2.965 173.515 176.600 -0.200 0.000 1.025 113 K CA -2.272 53.847 56.287 -0.279 0.000 0.900 113 K CB 1.391 33.810 32.500 -0.136 0.000 1.494 113 K HN -0.093 nan 8.250 nan 0.000 0.442 114 P HA -0.004 nan 4.420 nan 0.000 0.260 114 P C 0.477 177.742 177.300 -0.058 0.000 1.185 114 P CA 1.709 64.731 63.100 -0.130 0.000 0.763 114 P CB 0.265 31.894 31.700 -0.119 0.000 0.776 115 G N 2.580 111.334 108.800 -0.077 0.000 2.238 115 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 115 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 115 G C 0.181 174.910 174.900 -0.285 0.000 0.996 115 G CA -0.410 44.608 45.100 -0.136 0.000 0.632 115 G HN 0.676 nan 8.290 nan 0.000 0.503 116 H N 1.711 120.760 119.070 -0.035 0.000 2.348 116 H HA 0.299 4.854 4.556 -0.001 0.000 0.232 116 H C -2.390 172.983 175.328 0.075 0.000 1.419 116 H CA -0.739 55.312 56.048 0.006 0.000 1.416 116 H CB 1.900 31.672 29.762 0.017 0.000 1.510 116 H HN 0.380 nan 8.280 nan 0.000 0.507 117 P HA 0.223 nan 4.420 nan 0.000 0.302 117 P C 0.020 177.327 177.300 0.012 0.000 1.307 117 P CA -0.575 62.588 63.100 0.105 0.000 0.754 117 P CB 1.973 33.652 31.700 -0.036 0.000 1.298 118 V N -0.632 119.208 119.914 -0.123 0.000 2.888 118 V HA 0.245 4.364 4.120 -0.001 0.000 0.309 118 V C -0.310 175.491 176.094 -0.488 0.000 1.114 118 V CA -0.707 61.368 62.300 -0.375 0.000 0.940 118 V CB 1.827 33.237 31.823 -0.688 0.000 1.021 118 V HN 0.545 nan 8.190 nan 0.000 0.426 119 H N 3.722 122.665 119.070 -0.212 0.000 2.690 119 H HA 0.355 4.910 4.556 -0.001 0.000 0.314 119 H C -1.035 174.132 175.328 -0.269 0.000 1.069 119 H CA 0.040 55.970 56.048 -0.197 0.000 1.436 119 H CB 0.780 30.472 29.762 -0.116 0.000 1.462 119 H HN 0.325 nan 8.280 nan 0.000 0.511 120 F N 3.252 123.198 119.950 -0.008 0.000 2.411 120 F HA 0.287 4.813 4.527 -0.001 0.000 0.352 120 F C 0.107 175.836 175.800 -0.119 0.000 1.123 120 F CA -0.949 57.010 58.000 -0.070 0.000 1.044 120 F CB 0.628 39.622 39.000 -0.011 0.000 1.135 120 F HN 0.317 nan 8.300 nan 0.000 0.461 121 I N 3.327 123.873 120.570 -0.041 0.000 2.382 121 I HA 0.531 4.701 4.170 -0.001 0.000 0.285 121 I C 0.368 176.528 176.117 0.072 0.000 1.007 121 I CA -0.230 60.986 61.300 -0.140 0.000 1.142 121 I CB 1.487 39.113 38.000 -0.624 0.000 1.289 121 I HN 0.607 nan 8.210 nan 0.000 0.453 122 G N 4.258 113.189 108.800 0.218 0.000 2.416 122 G HA2 0.399 4.358 3.960 -0.001 0.000 0.329 122 G HA3 0.399 4.358 3.960 -0.001 0.000 0.329 122 G C -1.398 173.770 174.900 0.446 0.000 1.173 122 G CA -0.344 44.951 45.100 0.325 0.000 0.929 122 G HN 0.645 nan 8.290 nan 0.000 0.475 123 H N 1.741 121.083 119.070 0.453 0.000 2.469 123 H HA 0.527 5.082 4.556 -0.001 0.000 0.342 123 H C 0.638 176.065 175.328 0.166 0.000 1.115 123 H CA 0.334 56.551 56.048 0.281 0.000 1.204 123 H CB 1.759 31.680 29.762 0.266 0.000 1.492 123 H HN 0.800 nan 8.280 nan 0.000 0.499 124 S N 3.123 118.523 115.700 -0.501 0.000 3.949 124 S HA -0.337 4.132 4.470 -0.001 0.000 0.626 124 S C 1.631 176.179 174.600 -0.086 0.000 2.168 124 S CA 1.380 59.390 58.200 -0.317 0.000 4.124 124 S CB -1.158 61.841 63.200 -0.335 0.000 0.220 124 S HN 0.876 nan 8.310 nan 0.000 0.750 125 M N 1.532 121.135 119.600 0.005 0.000 2.435 125 M HA -0.041 4.439 4.480 -0.001 0.000 0.262 125 M C 1.917 178.225 176.300 0.014 0.000 1.065 125 M CA 2.146 57.451 55.300 0.008 0.000 1.076 125 M CB -1.249 31.392 32.600 0.068 0.000 1.403 125 M HN 0.721 nan 8.290 nan 0.000 0.454 126 G N -0.286 108.537 108.800 0.039 0.000 2.469 126 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.219 126 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.219 126 G C 1.358 176.277 174.900 0.032 0.000 1.150 126 G CA 0.946 46.069 45.100 0.039 0.000 0.763 126 G HN 0.599 nan 8.290 nan 0.000 0.561 127 G N -0.029 108.796 108.800 0.042 0.000 2.462 127 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.220 127 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.220 127 G C 1.793 176.742 174.900 0.082 0.000 1.121 127 G CA 1.058 46.203 45.100 0.075 0.000 0.758 127 G HN 0.533 nan 8.290 nan 0.000 0.559 128 Q N -0.352 119.453 119.800 0.008 0.000 2.123 128 Q HA -0.046 4.293 4.340 -0.001 0.000 0.199 128 Q C 2.846 178.865 176.000 0.033 0.000 0.966 128 Q CA 1.466 57.290 55.803 0.036 0.000 0.845 128 Q CB -0.196 28.540 28.738 -0.004 0.000 0.907 128 Q HN 0.412 nan 8.270 nan 0.000 0.439 129 T N 1.543 116.095 114.554 -0.002 0.000 2.674 129 T HA -0.131 4.218 4.350 -0.001 0.000 0.265 129 T C 1.901 176.553 174.700 -0.081 0.000 1.039 129 T CA 1.073 63.152 62.100 -0.036 0.000 1.150 129 T CB -0.234 68.593 68.868 -0.068 0.000 0.864 129 T HN 0.176 nan 8.240 nan 0.000 0.427 130 I N 0.589 121.083 120.570 -0.126 0.000 2.264 130 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 130 I C 2.782 178.888 176.117 -0.018 0.000 1.111 130 I CA 1.370 62.530 61.300 -0.233 0.000 1.382 130 I CB -0.274 37.598 38.000 -0.213 0.000 1.060 130 I HN 0.122 nan 8.210 nan 0.000 0.418 131 R N 0.082 120.647 120.500 0.109 0.000 2.092 131 R HA -0.078 4.261 4.340 -0.001 0.000 0.231 131 R C 2.333 178.703 176.300 0.116 0.000 1.119 131 R CA 1.057 57.279 56.100 0.204 0.000 0.970 131 R CB -0.201 30.282 30.300 0.304 0.000 0.864 131 R HN 0.364 nan 8.270 nan 0.000 0.440 132 L N 0.573 121.804 121.223 0.013 0.000 2.072 132 L HA -0.130 4.209 4.340 -0.001 0.000 0.205 132 L C 2.161 178.912 176.870 -0.198 0.000 1.079 132 L CA 0.760 55.514 54.840 -0.143 0.000 0.752 132 L CB -0.191 41.770 42.059 -0.163 0.000 0.906 132 L HN 0.225 nan 8.230 nan 0.000 0.436 133 L N 0.150 121.346 121.223 -0.045 0.000 2.012 133 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 133 L C 2.509 179.457 176.870 0.130 0.000 1.073 133 L CA 1.888 56.771 54.840 0.072 0.000 0.748 133 L CB -0.905 41.191 42.059 0.062 0.000 0.891 133 L HN 0.242 nan 8.230 nan 0.000 0.431 134 E N -0.850 119.435 120.200 0.142 0.000 2.085 134 E HA -0.336 4.014 4.350 -0.001 0.000 0.194 134 E C 2.242 178.915 176.600 0.122 0.000 0.994 134 E CA 1.760 58.258 56.400 0.163 0.000 0.801 134 E CB -0.252 29.560 29.700 0.187 0.000 0.743 134 E HN 0.801 nan 8.360 nan 0.000 0.453 135 H N -1.099 118.003 119.070 0.054 0.000 2.387 135 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 135 H C 1.622 177.063 175.328 0.189 0.000 1.090 135 H CA 1.914 58.038 56.048 0.126 0.000 1.332 135 H CB -0.094 29.710 29.762 0.070 0.000 1.386 135 H HN 0.140 nan 8.280 nan 0.000 0.516 136 Y N 0.153 120.567 120.300 0.190 0.000 2.220 136 Y HA -0.096 4.454 4.550 -0.001 0.000 0.291 136 Y C 2.496 178.347 175.900 -0.082 0.000 1.129 136 Y CA 0.804 58.959 58.100 0.091 0.000 1.161 136 Y CB -0.700 37.803 38.460 0.073 0.000 0.997 136 Y HN 0.216 nan 8.280 nan 0.000 0.522 137 L N -0.599 120.650 121.223 0.045 0.000 2.042 137 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 137 L C 2.655 179.422 176.870 -0.172 0.000 1.076 137 L CA 1.798 56.578 54.840 -0.099 0.000 0.749 137 L CB -0.399 41.620 42.059 -0.066 0.000 0.893 137 L HN 0.095 nan 8.230 nan 0.000 0.432 138 R N -0.643 119.698 120.500 -0.266 0.000 2.055 138 R HA -0.061 4.278 4.340 -0.001 0.000 0.226 138 R C 1.732 177.683 176.300 -0.583 0.000 1.135 138 R CA 1.409 57.183 56.100 -0.543 0.000 0.959 138 R CB 0.020 29.792 30.300 -0.880 0.000 0.854 138 R HN 0.163 nan 8.270 nan 0.000 0.431 139 F N -0.202 119.665 119.950 -0.138 0.000 2.678 139 F HA 0.411 4.938 4.527 -0.001 0.000 0.305 139 F C 1.298 177.091 175.800 -0.011 0.000 1.090 139 F CA 0.308 58.237 58.000 -0.119 0.000 1.272 139 F CB 0.435 39.279 39.000 -0.261 0.000 1.060 139 F HN 0.310 nan 8.300 nan 0.000 0.576 140 G N 0.850 109.752 108.800 0.170 0.000 2.564 140 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.273 140 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.273 140 G C -0.952 174.164 174.900 0.360 0.000 1.242 140 G CA 0.177 45.409 45.100 0.219 0.000 0.951 140 G HN 0.312 nan 8.290 nan 0.000 0.564 141 D N -0.796 119.770 120.400 0.277 0.000 2.575 141 D HA 0.445 5.084 4.640 -0.001 0.000 0.250 141 D C 0.942 177.323 176.300 0.135 0.000 1.279 141 D CA -0.504 53.635 54.000 0.232 0.000 0.925 141 D CB 1.518 42.352 40.800 0.056 0.000 1.261 141 D HN 0.464 nan 8.370 nan 0.000 0.567 142 K N 2.132 122.621 120.400 0.147 0.000 2.097 142 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 142 K C 1.743 178.387 176.600 0.074 0.000 1.049 142 K CA 1.462 57.812 56.287 0.104 0.000 0.933 142 K CB 0.142 32.701 32.500 0.098 0.000 0.717 142 K HN 0.461 nan 8.250 nan 0.000 0.442 143 A N 1.327 124.181 122.820 0.056 0.000 1.902 143 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 143 A C 1.867 179.467 177.584 0.028 0.000 1.181 143 A CA 1.571 53.627 52.037 0.033 0.000 0.623 143 A CB -0.378 18.621 19.000 -0.001 0.000 0.818 143 A HN 0.254 nan 8.150 nan 0.000 0.443 144 E N 0.003 120.173 120.200 -0.050 0.000 2.072 144 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 144 E C 2.015 178.658 176.600 0.073 0.000 0.985 144 E CA 1.064 57.422 56.400 -0.069 0.000 0.801 144 E CB -0.476 29.057 29.700 -0.278 0.000 0.750 144 E HN 0.730 nan 8.360 nan 0.000 0.452 145 I N 1.334 121.949 120.570 0.074 0.000 2.127 145 I HA -0.290 3.880 4.170 -0.001 0.000 0.241 145 I C 2.518 178.691 176.117 0.094 0.000 1.075 145 I CA 1.313 62.667 61.300 0.091 0.000 1.334 145 I CB -0.397 37.653 38.000 0.083 0.000 1.040 145 I HN 0.009 nan 8.210 nan 0.000 0.405 146 A N -0.218 122.657 122.820 0.092 0.000 1.978 146 A HA -0.289 4.030 4.320 -0.001 0.000 0.220 146 A C 2.279 179.931 177.584 0.113 0.000 1.170 146 A CA 1.615 53.702 52.037 0.083 0.000 0.636 146 A CB -1.016 18.029 19.000 0.075 0.000 0.810 146 A HN 0.545 nan 8.150 nan 0.000 0.448 147 Y N 0.862 121.185 120.300 0.038 0.000 2.163 147 Y HA -0.235 4.314 4.550 -0.001 0.000 0.288 147 Y C 2.621 178.599 175.900 0.129 0.000 1.136 147 Y CA 2.335 60.483 58.100 0.081 0.000 1.147 147 Y CB -0.235 38.219 38.460 -0.010 0.000 0.987 147 Y HN 0.533 nan 8.280 nan 0.000 0.509 148 Q N -0.225 119.688 119.800 0.190 0.000 2.378 148 Q HA -0.103 4.237 4.340 -0.001 0.000 0.205 148 Q C 1.822 177.847 176.000 0.041 0.000 0.954 148 Q CA 1.440 57.313 55.803 0.117 0.000 0.901 148 Q CB -0.426 28.402 28.738 0.150 0.000 0.981 148 Q HN 0.541 nan 8.270 nan 0.000 0.483 149 Q N 0.053 119.872 119.800 0.031 0.000 2.119 149 Q HA -0.169 4.171 4.340 -0.001 0.000 0.201 149 Q C 2.035 177.998 176.000 -0.061 0.000 0.972 149 Q CA 1.678 57.478 55.803 -0.004 0.000 0.847 149 Q CB 0.044 28.785 28.738 0.006 0.000 0.903 149 Q HN 0.643 nan 8.270 nan 0.000 0.433 150 Q N -1.461 118.276 119.800 -0.105 0.000 2.212 150 Q HA -0.124 4.216 4.340 -0.001 0.000 0.199 150 Q C 0.815 176.542 176.000 -0.454 0.000 0.950 150 Q CA 1.114 56.764 55.803 -0.255 0.000 0.863 150 Q CB 0.350 28.932 28.738 -0.260 0.000 0.944 150 Q HN 0.465 nan 8.270 nan 0.000 0.465 151 H N -2.264 116.643 119.070 -0.273 0.000 2.408 151 H HA 0.389 4.945 4.556 -0.001 0.000 0.271 151 H C 0.498 175.752 175.328 -0.123 0.000 0.957 151 H CA 0.498 56.395 56.048 -0.250 0.000 1.170 151 H CB 1.427 30.917 29.762 -0.453 0.000 1.458 151 H HN 0.335 nan 8.280 nan 0.000 0.491 152 G N -0.712 108.113 108.800 0.041 0.000 2.342 152 G HA2 0.334 4.293 3.960 -0.001 0.000 0.220 152 G HA3 0.334 4.293 3.960 -0.001 0.000 0.220 152 G C 0.178 175.132 174.900 0.090 0.000 1.243 152 G CA -0.292 44.838 45.100 0.051 0.000 1.083 152 G HN 1.087 nan 8.290 nan 0.000 0.500 153 G N -1.429 107.421 108.800 0.083 0.000 2.855 153 G HA2 0.197 4.156 3.960 -0.001 0.000 0.352 153 G HA3 0.197 4.156 3.960 -0.001 0.000 0.352 153 G C 0.100 175.067 174.900 0.112 0.000 1.415 153 G CA 0.093 45.254 45.100 0.102 0.000 0.871 153 G HN 1.642 nan 8.290 nan 0.000 0.543 154 I N 0.310 120.955 120.570 0.124 0.000 2.588 154 I HA 0.439 4.608 4.170 -0.001 0.000 0.283 154 I C 0.994 177.202 176.117 0.151 0.000 1.119 154 I CA -0.114 61.264 61.300 0.130 0.000 1.419 154 I CB 1.057 39.141 38.000 0.139 0.000 1.394 154 I HN 0.608 nan 8.210 nan 0.000 0.562 155 I N 5.049 125.706 120.570 0.145 0.000 2.530 155 I HA 0.336 4.505 4.170 -0.001 0.000 0.297 155 I C 0.463 176.689 176.117 0.181 0.000 1.011 155 I CA -0.332 61.070 61.300 0.170 0.000 1.107 155 I CB 1.678 39.770 38.000 0.153 0.000 1.285 155 I HN 0.737 nan 8.210 nan 0.000 0.436 156 S N 5.276 121.126 115.700 0.250 0.000 2.593 156 S HA 0.162 4.631 4.470 -0.001 0.000 0.269 156 S C 0.947 175.576 174.600 0.049 0.000 1.334 156 S CA -0.258 58.050 58.200 0.181 0.000 1.015 156 S CB 1.198 64.515 63.200 0.195 0.000 0.912 156 S HN 0.726 nan 8.310 nan 0.000 0.541 157 E N 0.849 121.041 120.200 -0.013 0.000 2.038 157 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 157 E C 1.883 178.328 176.600 -0.258 0.000 1.000 157 E CA 1.121 57.473 56.400 -0.081 0.000 0.803 157 E CB -0.743 28.943 29.700 -0.024 0.000 0.750 157 E HN 0.701 nan 8.360 nan 0.000 0.448 158 L N 0.480 121.346 121.223 -0.595 0.000 2.034 158 L HA -0.220 4.119 4.340 -0.001 0.000 0.217 158 L C 2.085 178.605 176.870 -0.584 0.000 1.077 158 L CA 1.802 56.075 54.840 -0.945 0.000 0.769 158 L CB -0.619 40.518 42.059 -1.536 0.000 0.890 158 L HN -0.005 nan 8.230 nan 0.000 0.435 159 F N -0.634 119.189 119.950 -0.212 0.000 2.710 159 F HA 0.050 4.576 4.527 -0.001 0.000 0.298 159 F C 2.247 178.008 175.800 -0.064 0.000 1.137 159 F CA 0.449 58.360 58.000 -0.148 0.000 1.444 159 F CB -0.688 38.233 39.000 -0.131 0.000 1.111 159 F HN 0.050 nan 8.300 nan 0.000 0.580 160 K N 0.313 120.754 120.400 0.070 0.000 2.097 160 K HA 0.136 4.455 4.320 -0.001 0.000 0.206 160 K C 1.372 177.992 176.600 0.034 0.000 1.049 160 K CA 0.869 57.188 56.287 0.052 0.000 0.933 160 K CB -0.517 31.993 32.500 0.016 0.000 0.717 160 K HN 0.388 nan 8.250 nan 0.000 0.442 161 G N -1.066 107.725 108.800 -0.014 0.000 2.587 161 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.212 161 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.212 161 G C 0.299 175.160 174.900 -0.065 0.000 1.327 161 G CA -0.207 44.877 45.100 -0.027 0.000 0.898 161 G HN 0.603 nan 8.290 nan 0.000 0.551 162 G N -1.188 107.562 108.800 -0.083 0.000 2.356 162 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.296 162 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.296 162 G C 0.324 175.151 174.900 -0.121 0.000 1.022 162 G CA 1.489 46.532 45.100 -0.095 0.000 0.961 162 G HN 1.172 nan 8.290 nan 0.000 0.510 163 Q N 0.073 119.776 119.800 -0.162 0.000 2.788 163 Q HA 0.218 4.557 4.340 -0.001 0.000 0.261 163 Q C -0.466 175.420 176.000 -0.190 0.000 1.029 163 Q CA -0.613 55.084 55.803 -0.176 0.000 0.848 163 Q CB 0.892 29.511 28.738 -0.198 0.000 1.185 163 Q HN 0.446 nan 8.270 nan 0.000 0.482 164 D N 0.656 120.955 120.400 -0.168 0.000 2.466 164 D HA 0.187 4.826 4.640 -0.001 0.000 0.262 164 D C 0.402 176.621 176.300 -0.135 0.000 1.177 164 D CA 0.001 53.908 54.000 -0.154 0.000 1.035 164 D CB 0.801 41.517 40.800 -0.139 0.000 1.105 164 D HN 0.364 nan 8.370 nan 0.000 0.551 165 N N 0.059 118.695 118.700 -0.107 0.000 2.735 165 N HA -0.226 4.513 4.740 -0.001 0.000 0.248 165 N C 0.601 176.053 175.510 -0.096 0.000 1.083 165 N CA 0.488 53.483 53.050 -0.092 0.000 0.703 165 N CB -0.984 37.449 38.487 -0.091 0.000 1.005 165 N HN 0.498 nan 8.380 nan 0.000 0.550 166 M N -0.473 119.074 119.600 -0.088 0.000 2.379 166 M HA 0.111 4.590 4.480 -0.001 0.000 0.265 166 M C 0.397 176.797 176.300 0.167 0.000 1.095 166 M CA 0.276 55.540 55.300 -0.059 0.000 1.075 166 M CB 1.170 33.569 32.600 -0.335 0.000 1.443 166 M HN 0.098 nan 8.290 nan 0.000 0.519 167 V N -0.547 119.409 119.914 0.069 0.000 2.531 167 V HA 0.384 4.503 4.120 -0.001 0.000 0.301 167 V C 0.433 176.493 176.094 -0.057 0.000 1.034 167 V CA -0.267 62.040 62.300 0.011 0.000 0.865 167 V CB 1.766 33.676 31.823 0.144 0.000 0.995 167 V HN 0.196 nan 8.190 nan 0.000 0.424 168 T N 3.870 118.346 114.554 -0.131 0.000 2.937 168 T HA 0.150 4.499 4.350 -0.001 0.000 0.260 168 T C 0.651 175.366 174.700 0.025 0.000 1.051 168 T CA 1.191 63.238 62.100 -0.088 0.000 1.141 168 T CB -0.099 68.610 68.868 -0.265 0.000 0.879 168 T HN 1.138 nan 8.240 nan 0.000 0.459 169 S N 0.143 115.853 115.700 0.017 0.000 2.546 169 S HA 0.674 5.143 4.470 -0.001 0.000 0.272 169 S C -1.282 173.324 174.600 0.010 0.000 1.140 169 S CA -1.023 57.203 58.200 0.042 0.000 0.920 169 S CB 1.421 64.704 63.200 0.137 0.000 1.083 169 S HN 0.232 nan 8.310 nan 0.000 0.476 170 I N 2.480 122.985 120.570 -0.109 0.000 2.382 170 I HA 0.417 4.586 4.170 -0.001 0.000 0.286 170 I C -0.616 175.600 176.117 0.166 0.000 1.002 170 I CA -0.243 61.072 61.300 0.025 0.000 1.135 170 I CB 2.053 39.995 38.000 -0.097 0.000 1.288 170 I HN 0.707 nan 8.210 nan 0.000 0.448 171 T N 3.373 118.068 114.554 0.236 0.000 2.847 171 T HA 0.390 4.739 4.350 -0.001 0.000 0.291 171 T C -0.064 174.826 174.700 0.317 0.000 0.998 171 T CA -0.653 61.628 62.100 0.301 0.000 0.967 171 T CB 1.325 70.330 68.868 0.228 0.000 0.954 171 T HN 0.651 nan 8.240 nan 0.000 0.441 172 T N 1.159 115.956 114.554 0.404 0.000 2.855 172 T HA 0.801 5.150 4.350 -0.001 0.000 0.281 172 T C -0.415 174.429 174.700 0.241 0.000 1.007 172 T CA -0.844 61.448 62.100 0.320 0.000 1.009 172 T CB 0.571 69.662 68.868 0.371 0.000 0.983 172 T HN 0.470 nan 8.240 nan 0.000 0.455 173 I N 2.402 123.055 120.570 0.139 0.000 2.439 173 I HA 0.553 4.722 4.170 -0.001 0.000 0.283 173 I C 0.711 176.729 176.117 -0.165 0.000 1.023 173 I CA -1.068 60.202 61.300 -0.051 0.000 1.100 173 I CB 1.505 39.478 38.000 -0.044 0.000 1.238 173 I HN 1.097 nan 8.210 nan 0.000 0.445 174 A N 3.448 126.113 122.820 -0.260 0.000 2.791 174 A HA -0.159 4.161 4.320 -0.001 0.000 0.292 174 A C 0.386 177.933 177.584 -0.062 0.000 1.487 174 A CA 0.843 52.813 52.037 -0.113 0.000 0.760 174 A CB -2.352 16.598 19.000 -0.084 0.000 1.031 174 A HN 0.651 nan 8.150 nan 0.000 0.503 175 T N 2.388 116.859 114.554 -0.138 0.000 2.771 175 T HA 0.519 4.868 4.350 -0.001 0.000 0.291 175 T C -2.257 172.236 174.700 -0.345 0.000 0.954 175 T CA -0.770 61.163 62.100 -0.278 0.000 1.045 175 T CB 1.308 69.892 68.868 -0.473 0.000 0.917 175 T HN 0.341 nan 8.240 nan 0.000 0.484 176 P HA 0.149 nan 4.420 nan 0.000 0.244 176 P C 0.623 177.813 177.300 -0.183 0.000 1.769 176 P CA -0.237 62.775 63.100 -0.147 0.000 1.102 176 P CB 0.046 31.696 31.700 -0.083 0.000 1.937 177 H N 1.380 120.388 119.070 -0.103 0.000 2.457 177 H HA 0.028 4.583 4.556 -0.001 0.000 0.294 177 H C 0.698 175.979 175.328 -0.079 0.000 1.064 177 H CA 1.073 57.046 56.048 -0.125 0.000 1.330 177 H CB 0.140 29.750 29.762 -0.254 0.000 1.395 177 H HN 0.405 nan 8.280 nan 0.000 0.541 178 N N 0.026 118.762 118.700 0.059 0.000 2.282 178 N HA 0.177 4.917 4.740 -0.001 0.000 0.240 178 N C 0.721 176.344 175.510 0.189 0.000 1.182 178 N CA 0.663 53.786 53.050 0.121 0.000 0.874 178 N CB 1.995 40.557 38.487 0.125 0.000 1.126 178 N HN 0.337 nan 8.380 nan 0.000 0.516 179 G N 0.497 109.340 108.800 0.071 0.000 2.782 179 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.228 179 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.228 179 G C -0.642 174.313 174.900 0.092 0.000 1.372 179 G CA -0.116 44.987 45.100 0.004 0.000 0.862 179 G HN 0.313 nan 8.290 nan 0.000 0.547 180 T N -2.253 112.290 114.554 -0.017 0.000 2.923 180 T HA 0.598 4.948 4.350 -0.001 0.000 0.311 180 T C 0.883 175.557 174.700 -0.044 0.000 1.183 180 T CA 0.268 62.403 62.100 0.058 0.000 1.020 180 T CB 1.456 70.344 68.868 0.034 0.000 1.165 180 T HN 0.780 nan 8.240 nan 0.000 0.482 181 H N 2.316 121.372 119.070 -0.023 0.000 2.521 181 H HA 0.243 4.798 4.556 -0.001 0.000 0.286 181 H C 2.202 177.547 175.328 0.029 0.000 1.034 181 H CA 1.402 57.443 56.048 -0.012 0.000 1.278 181 H CB 0.088 29.876 29.762 0.043 0.000 1.386 181 H HN 0.669 nan 8.280 nan 0.000 0.567 182 A N -0.455 122.433 122.820 0.113 0.000 1.933 182 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 182 A C 2.463 180.002 177.584 -0.076 0.000 1.175 182 A CA 1.942 53.981 52.037 0.004 0.000 0.628 182 A CB -0.615 18.381 19.000 -0.008 0.000 0.814 182 A HN 0.400 nan 8.150 nan 0.000 0.444 183 S N -0.835 114.809 115.700 -0.093 0.000 2.388 183 S HA -0.074 4.395 4.470 -0.001 0.000 0.223 183 S C 1.614 176.142 174.600 -0.121 0.000 1.034 183 S CA 1.098 59.222 58.200 -0.127 0.000 0.963 183 S CB -0.412 62.684 63.200 -0.173 0.000 0.827 183 S HN 0.535 nan 8.310 nan 0.000 0.481 184 D N 1.755 122.073 120.400 -0.137 0.000 2.127 184 D HA -0.110 4.529 4.640 -0.001 0.000 0.190 184 D C 1.227 177.474 176.300 -0.088 0.000 1.000 184 D CA 1.636 55.553 54.000 -0.137 0.000 0.839 184 D CB -0.230 40.448 40.800 -0.203 0.000 0.955 184 D HN 0.413 nan 8.370 nan 0.000 0.446 185 D N -1.525 118.830 120.400 -0.075 0.000 2.389 185 D HA 0.196 4.836 4.640 -0.001 0.000 0.206 185 D C 1.659 177.847 176.300 -0.188 0.000 1.055 185 D CA 0.149 54.095 54.000 -0.090 0.000 0.856 185 D CB 0.977 41.779 40.800 0.004 0.000 0.957 185 D HN 0.307 nan 8.370 nan 0.000 0.509 186 I N -0.626 119.827 120.570 -0.195 0.000 3.669 186 I HA 0.143 4.312 4.170 -0.001 0.000 0.255 186 I C 2.314 178.355 176.117 -0.128 0.000 1.144 186 I CA 0.318 61.500 61.300 -0.197 0.000 1.447 186 I CB -0.363 37.484 38.000 -0.255 0.000 1.622 186 I HN -0.108 nan 8.210 nan 0.000 0.435 187 G N 1.070 109.805 108.800 -0.109 0.000 2.433 187 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 187 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 187 G C 1.106 175.960 174.900 -0.077 0.000 1.186 187 G CA 1.112 46.165 45.100 -0.078 0.000 0.779 187 G HN 0.268 nan 8.290 nan 0.000 0.543 188 N N 0.465 119.124 118.700 -0.068 0.000 2.322 188 N HA 0.119 4.858 4.740 -0.001 0.000 0.216 188 N C -0.045 175.451 175.510 -0.023 0.000 1.144 188 N CA -0.090 52.943 53.050 -0.028 0.000 0.830 188 N CB -0.156 38.334 38.487 0.004 0.000 1.034 188 N HN 0.052 nan 8.380 nan 0.000 0.484 189 T N 1.039 115.561 114.554 -0.054 0.000 2.884 189 T HA 0.110 4.460 4.350 -0.001 0.000 0.298 189 T C -1.486 173.187 174.700 -0.044 0.000 0.998 189 T CA -1.146 60.924 62.100 -0.050 0.000 1.124 189 T CB 1.407 70.232 68.868 -0.072 0.000 0.931 189 T HN 0.088 nan 8.240 nan 0.000 0.531 190 P HA -0.138 nan 4.420 nan 0.000 0.217 190 P C 1.644 178.917 177.300 -0.045 0.000 1.151 190 P CA 1.220 64.313 63.100 -0.011 0.000 0.849 190 P CB -0.064 31.628 31.700 -0.013 0.000 0.787 191 T N -0.884 113.630 114.554 -0.066 0.000 2.708 191 T HA -0.121 4.229 4.350 -0.001 0.000 0.266 191 T C 1.707 176.336 174.700 -0.118 0.000 1.037 191 T CA 1.220 63.267 62.100 -0.089 0.000 1.146 191 T CB -0.767 68.051 68.868 -0.083 0.000 0.865 191 T HN -0.014 nan 8.240 nan 0.000 0.435 192 I N 1.371 121.868 120.570 -0.121 0.000 2.353 192 I HA -0.053 4.116 4.170 -0.001 0.000 0.248 192 I C 2.528 178.514 176.117 -0.219 0.000 1.119 192 I CA 1.036 62.246 61.300 -0.151 0.000 1.417 192 I CB -0.367 37.561 38.000 -0.121 0.000 1.078 192 I HN 0.234 nan 8.210 nan 0.000 0.421 193 R N 0.003 120.368 120.500 -0.226 0.000 2.189 193 R HA -0.030 4.310 4.340 -0.001 0.000 0.218 193 R C 1.668 177.788 176.300 -0.301 0.000 1.074 193 R CA 1.131 56.965 56.100 -0.442 0.000 0.991 193 R CB -0.604 29.493 30.300 -0.337 0.000 0.883 193 R HN 0.237 nan 8.270 nan 0.000 0.457 194 N N 1.396 120.048 118.700 -0.080 0.000 2.142 194 N HA -0.023 4.716 4.740 -0.001 0.000 0.186 194 N C 1.804 177.260 175.510 -0.089 0.000 1.023 194 N CA 1.190 54.261 53.050 0.035 0.000 0.852 194 N CB -0.111 38.332 38.487 -0.074 0.000 0.998 194 N HN 0.226 nan 8.380 nan 0.000 0.424 195 I N 0.059 120.479 120.570 -0.250 0.000 2.202 195 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 195 I C 2.054 177.786 176.117 -0.642 0.000 1.091 195 I CA 0.633 61.648 61.300 -0.475 0.000 1.368 195 I CB -0.107 37.609 38.000 -0.473 0.000 1.058 195 I HN 0.100 nan 8.210 nan 0.000 0.410 196 L N 0.044 120.993 121.223 -0.457 0.000 2.027 196 L HA -0.208 4.131 4.340 -0.001 0.000 0.206 196 L C 2.290 179.013 176.870 -0.246 0.000 1.074 196 L CA 2.011 56.622 54.840 -0.383 0.000 0.745 196 L CB -0.856 40.980 42.059 -0.372 0.000 0.898 196 L HN 0.144 nan 8.230 nan 0.000 0.433 197 Y N -0.400 119.836 120.300 -0.107 0.000 2.421 197 Y HA -0.087 4.462 4.550 -0.001 0.000 0.292 197 Y C 2.908 178.723 175.900 -0.141 0.000 1.136 197 Y CA 0.790 58.827 58.100 -0.106 0.000 1.255 197 Y CB -1.263 37.103 38.460 -0.156 0.000 0.991 197 Y HN 0.477 nan 8.280 nan 0.000 0.552 198 S N -1.107 114.645 115.700 0.087 0.000 2.406 198 S HA -0.101 4.368 4.470 -0.001 0.000 0.224 198 S C 1.873 176.522 174.600 0.080 0.000 1.030 198 S CA 0.351 58.585 58.200 0.057 0.000 0.958 198 S CB -0.854 62.380 63.200 0.056 0.000 0.811 198 S HN 0.151 nan 8.310 nan 0.000 0.489 199 F N 2.881 122.780 119.950 -0.086 0.000 2.161 199 F HA 0.119 4.645 4.527 -0.001 0.000 0.300 199 F C 2.836 178.548 175.800 -0.145 0.000 1.089 199 F CA 0.106 58.040 58.000 -0.110 0.000 1.282 199 F CB -1.346 37.550 39.000 -0.174 0.000 1.010 199 F HN 0.385 nan 8.300 nan 0.000 0.485 200 A N -0.815 121.951 122.820 -0.091 0.000 1.970 200 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 200 A C 2.264 179.919 177.584 0.118 0.000 1.170 200 A CA 1.210 53.228 52.037 -0.031 0.000 0.645 200 A CB -0.589 18.405 19.000 -0.011 0.000 0.816 200 A HN 0.377 nan 8.150 nan 0.000 0.447 201 Q N -0.398 119.228 119.800 -0.290 0.000 2.049 201 Q HA -0.113 4.227 4.340 -0.001 0.000 0.198 201 Q C 2.063 178.072 176.000 0.014 0.000 0.971 201 Q CA 1.639 57.102 55.803 -0.567 0.000 0.833 201 Q CB -0.299 27.821 28.738 -1.030 0.000 0.896 201 Q HN 0.661 nan 8.270 nan 0.000 0.434 202 M N 0.282 119.932 119.600 0.083 0.000 2.202 202 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 202 M C 1.867 178.276 176.300 0.181 0.000 1.063 202 M CA 1.485 56.884 55.300 0.165 0.000 1.097 202 M CB 0.070 32.762 32.600 0.154 0.000 1.382 202 M HN 0.116 nan 8.290 nan 0.000 0.413 203 S N -0.355 115.482 115.700 0.229 0.000 2.387 203 S HA -0.104 4.366 4.470 -0.001 0.000 0.226 203 S C 1.898 176.653 174.600 0.259 0.000 1.026 203 S CA 1.421 59.778 58.200 0.262 0.000 0.972 203 S CB -0.113 63.356 63.200 0.448 0.000 0.814 203 S HN 0.601 nan 8.310 nan 0.000 0.477 204 S N 0.386 116.276 115.700 0.317 0.000 2.357 204 S HA -0.122 4.347 4.470 -0.001 0.000 0.221 204 S C 1.724 176.504 174.600 0.300 0.000 1.031 204 S CA 1.202 59.597 58.200 0.325 0.000 0.982 204 S CB -0.470 62.993 63.200 0.437 0.000 0.853 204 S HN 0.735 nan 8.310 nan 0.000 0.458 205 H N 0.398 119.582 119.070 0.190 0.000 2.289 205 H HA -0.061 4.494 4.556 -0.001 0.000 0.296 205 H C 1.927 177.285 175.328 0.049 0.000 1.091 205 H CA 1.921 58.030 56.048 0.102 0.000 1.274 205 H CB -0.162 29.673 29.762 0.123 0.000 1.364 205 H HN 0.324 nan 8.280 nan 0.000 0.490 206 L N -0.363 120.955 121.223 0.158 0.000 2.376 206 L HA 0.003 4.342 4.340 -0.001 0.000 0.219 206 L C 1.711 178.622 176.870 0.069 0.000 1.133 206 L CA 0.602 55.464 54.840 0.036 0.000 0.816 206 L CB -0.030 42.026 42.059 -0.005 0.000 0.933 206 L HN 0.732 nan 8.230 nan 0.000 0.449 207 G N -0.513 108.353 108.800 0.110 0.000 2.176 207 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.252 207 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.252 207 G C 0.720 175.655 174.900 0.059 0.000 1.024 207 G CA 0.569 45.722 45.100 0.087 0.000 0.755 207 G HN 0.248 nan 8.290 nan 0.000 0.507 208 T N -0.423 114.168 114.554 0.063 0.000 2.706 208 T HA 0.392 4.741 4.350 -0.001 0.000 0.255 208 T C 1.098 175.796 174.700 -0.003 0.000 1.048 208 T CA 1.414 63.529 62.100 0.025 0.000 1.153 208 T CB 0.086 68.971 68.868 0.029 0.000 0.865 208 T HN 0.390 nan 8.240 nan 0.000 0.414 209 I N 0.541 121.126 120.570 0.025 0.000 2.686 209 I HA 0.308 4.477 4.170 -0.001 0.000 0.295 209 I C -1.516 174.622 176.117 0.035 0.000 1.114 209 I CA -0.921 60.331 61.300 -0.080 0.000 1.038 209 I CB 2.547 40.381 38.000 -0.276 0.000 1.238 209 I HN -0.050 nan 8.210 nan 0.000 0.420 210 D N 4.562 124.978 120.400 0.028 0.000 2.467 210 D HA 0.275 4.914 4.640 -0.001 0.000 0.220 210 D C 0.363 176.804 176.300 0.234 0.000 1.103 210 D CA -0.092 54.015 54.000 0.177 0.000 0.886 210 D CB 0.455 41.358 40.800 0.172 0.000 1.025 210 D HN 0.238 nan 8.370 nan 0.000 0.514 211 F N 1.532 121.689 119.950 0.344 0.000 2.771 211 F HA 0.161 4.687 4.527 -0.001 0.000 0.299 211 F C 2.045 177.990 175.800 0.242 0.000 1.177 211 F CA 0.601 58.800 58.000 0.331 0.000 1.450 211 F CB 0.062 39.254 39.000 0.320 0.000 1.114 211 F HN 0.594 nan 8.300 nan 0.000 0.587 212 G N 0.570 109.600 108.800 0.382 0.000 2.291 212 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.271 212 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.271 212 G C 0.366 175.469 174.900 0.338 0.000 1.099 212 G CA 0.091 45.378 45.100 0.312 0.000 0.919 212 G HN 0.171 nan 8.290 nan 0.000 0.496 213 M N -0.311 119.455 119.600 0.276 0.000 2.747 213 M HA 0.194 4.673 4.480 -0.001 0.000 0.402 213 M C 0.745 176.854 176.300 -0.320 0.000 1.238 213 M CA -0.393 54.904 55.300 -0.006 0.000 0.877 213 M CB 0.545 33.167 32.600 0.036 0.000 1.424 213 M HN 0.034 nan 8.290 nan 0.000 0.511 214 D N 0.474 120.878 120.400 0.007 0.000 2.350 214 D HA -0.099 4.540 4.640 -0.001 0.000 0.216 214 D C 1.929 178.181 176.300 -0.080 0.000 0.968 214 D CA 1.063 55.067 54.000 0.006 0.000 0.894 214 D CB -0.010 40.880 40.800 0.150 0.000 0.909 214 D HN 0.501 nan 8.370 nan 0.000 0.520 215 H N -2.158 116.797 119.070 -0.191 0.000 2.546 215 H HA -0.053 4.502 4.556 -0.001 0.000 0.277 215 H C 1.114 176.163 175.328 -0.465 0.000 1.004 215 H CA 0.374 56.252 56.048 -0.284 0.000 1.231 215 H CB -0.932 28.583 29.762 -0.412 0.000 1.382 215 H HN 0.301 nan 8.280 nan 0.000 0.580 216 W N 1.077 121.891 121.300 -0.811 0.000 3.290 216 W HA 0.319 4.979 4.660 -0.001 0.000 0.287 216 W C 1.045 177.287 176.519 -0.462 0.000 1.288 216 W CA 0.603 57.510 57.345 -0.729 0.000 1.725 216 W CB 0.649 29.407 29.460 -1.170 0.000 1.103 216 W HN 0.461 nan 8.180 nan 0.000 0.670 217 G N -0.876 107.842 108.800 -0.137 0.000 2.134 217 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.209 217 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.209 217 G C 0.454 175.519 174.900 0.274 0.000 0.993 217 G CA -0.114 45.033 45.100 0.079 0.000 0.669 217 G HN 0.108 nan 8.290 nan 0.000 0.519 218 F N 0.496 120.524 119.950 0.130 0.000 2.451 218 F HA 0.238 4.764 4.527 -0.001 0.000 0.299 218 F C 1.739 177.709 175.800 0.283 0.000 1.101 218 F CA 0.475 58.587 58.000 0.187 0.000 1.436 218 F CB -0.228 38.872 39.000 0.166 0.000 1.074 218 F HN 0.124 nan 8.300 nan 0.000 0.553 219 K N 0.545 121.171 120.400 0.377 0.000 2.249 219 K HA 0.197 4.516 4.320 -0.001 0.000 0.280 219 K C 0.234 176.951 176.600 0.195 0.000 1.033 219 K CA -0.276 56.154 56.287 0.238 0.000 0.946 219 K CB 0.590 33.190 32.500 0.166 0.000 1.005 219 K HN -0.091 nan 8.250 nan 0.000 0.469 220 R N 3.370 123.845 120.500 -0.041 0.000 2.267 220 R HA 0.101 4.440 4.340 -0.001 0.000 0.319 220 R C -0.246 176.033 176.300 -0.036 0.000 1.067 220 R CA -0.186 55.806 56.100 -0.180 0.000 0.936 220 R CB 0.486 30.368 30.300 -0.696 0.000 1.006 220 R HN 0.560 nan 8.270 nan 0.000 0.452 221 K N 2.095 122.519 120.400 0.041 0.000 2.156 221 K HA -0.020 4.299 4.320 -0.001 0.000 0.242 221 K C -0.370 176.240 176.600 0.017 0.000 1.033 221 K CA -0.169 56.144 56.287 0.043 0.000 0.878 221 K CB 0.302 32.842 32.500 0.066 0.000 1.057 221 K HN 0.497 nan 8.250 nan 0.000 0.505 222 D N -0.308 120.105 120.400 0.023 0.000 2.348 222 D HA 0.170 4.809 4.640 -0.001 0.000 0.253 222 D C 0.631 176.942 176.300 0.018 0.000 1.161 222 D CA 1.250 55.259 54.000 0.016 0.000 0.876 222 D CB 0.523 41.334 40.800 0.019 0.000 1.160 222 D HN 0.651 nan 8.370 nan 0.000 0.459 223 G N 2.912 111.719 108.800 0.012 0.000 2.179 223 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.257 223 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.257 223 G C 0.301 175.214 174.900 0.021 0.000 1.010 223 G CA 0.129 45.238 45.100 0.016 0.000 0.736 223 G HN 0.574 nan 8.290 nan 0.000 0.513 224 E N 1.015 121.225 120.200 0.018 0.000 2.194 224 E HA 0.468 4.817 4.350 -0.001 0.000 0.284 224 E C 1.072 177.692 176.600 0.033 0.000 1.035 224 E CA 0.180 56.601 56.400 0.035 0.000 0.836 224 E CB 0.547 30.277 29.700 0.049 0.000 1.070 224 E HN 0.491 nan 8.360 nan 0.000 0.401 225 S N 3.241 118.973 115.700 0.054 0.000 2.593 225 S HA 0.046 4.515 4.470 -0.001 0.000 0.269 225 S C 1.219 175.879 174.600 0.100 0.000 1.334 225 S CA -0.484 57.753 58.200 0.062 0.000 1.015 225 S CB 0.751 63.986 63.200 0.059 0.000 0.912 225 S HN 0.583 nan 8.310 nan 0.000 0.541 226 L N 1.790 123.078 121.223 0.109 0.000 2.265 226 L HA -0.052 4.287 4.340 -0.001 0.000 0.215 226 L C 2.781 179.763 176.870 0.185 0.000 1.117 226 L CA 1.372 56.320 54.840 0.180 0.000 0.782 226 L CB -1.218 40.939 42.059 0.164 0.000 0.914 226 L HN 0.803 nan 8.230 nan 0.000 0.441 227 T N -1.017 113.610 114.554 0.122 0.000 2.701 227 T HA -0.151 4.198 4.350 -0.001 0.000 0.263 227 T C 1.484 176.241 174.700 0.095 0.000 1.040 227 T CA 1.457 63.613 62.100 0.093 0.000 1.147 227 T CB -0.204 68.703 68.868 0.066 0.000 0.865 227 T HN 0.327 nan 8.240 nan 0.000 0.426 228 D N 0.103 120.566 120.400 0.104 0.000 2.144 228 D HA -0.077 4.562 4.640 -0.001 0.000 0.199 228 D C 1.746 178.125 176.300 0.131 0.000 0.984 228 D CA 0.911 54.972 54.000 0.100 0.000 0.834 228 D CB -0.322 40.535 40.800 0.095 0.000 0.955 228 D HN 0.403 nan 8.370 nan 0.000 0.465 229 Y N 2.089 122.409 120.300 0.033 0.000 2.200 229 Y HA -0.117 4.433 4.550 -0.001 0.000 0.290 229 Y C 1.865 177.798 175.900 0.055 0.000 1.137 229 Y CA 1.331 59.447 58.100 0.027 0.000 1.163 229 Y CB -0.277 38.170 38.460 -0.022 0.000 0.988 229 Y HN -0.105 nan 8.280 nan 0.000 0.518 230 N N 0.420 119.116 118.700 -0.006 0.000 2.309 230 N HA -0.163 4.576 4.740 -0.001 0.000 0.182 230 N C 1.819 177.303 175.510 -0.043 0.000 1.018 230 N CA 1.051 54.060 53.050 -0.069 0.000 0.876 230 N CB -0.216 38.291 38.487 0.034 0.000 0.972 230 N HN 0.433 nan 8.380 nan 0.000 0.434 231 K N 1.367 121.767 120.400 -0.001 0.000 2.103 231 K HA 0.017 4.336 4.320 -0.001 0.000 0.204 231 K C 1.945 178.558 176.600 0.021 0.000 1.052 231 K CA 0.610 56.906 56.287 0.016 0.000 0.945 231 K CB 0.178 32.698 32.500 0.033 0.000 0.722 231 K HN 0.060 nan 8.250 nan 0.000 0.443 232 R N 0.288 120.793 120.500 0.008 0.000 2.075 232 R HA 0.009 4.349 4.340 -0.001 0.000 0.232 232 R C 2.301 178.627 176.300 0.043 0.000 1.126 232 R CA 1.135 57.252 56.100 0.029 0.000 0.963 232 R CB -0.096 30.226 30.300 0.036 0.000 0.858 232 R HN 0.225 nan 8.270 nan 0.000 0.435 233 I N 0.137 120.691 120.570 -0.027 0.000 2.439 233 I HA -0.177 3.992 4.170 -0.001 0.000 0.251 233 I C 2.408 178.691 176.117 0.277 0.000 1.139 233 I CA 0.777 62.120 61.300 0.072 0.000 1.438 233 I CB -0.248 37.680 38.000 -0.120 0.000 1.085 233 I HN 0.193 nan 8.210 nan 0.000 0.427 234 A N 0.479 123.386 122.820 0.146 0.000 1.898 234 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 234 A C 2.105 179.802 177.584 0.190 0.000 1.181 234 A CA 1.390 53.502 52.037 0.124 0.000 0.620 234 A CB -0.474 18.531 19.000 0.007 0.000 0.819 234 A HN 0.400 nan 8.150 nan 0.000 0.442 235 E N 0.370 120.655 120.200 0.141 0.000 2.482 235 E HA 0.013 4.362 4.350 -0.001 0.000 0.196 235 E C 0.504 177.198 176.600 0.157 0.000 1.047 235 E CA 0.047 56.522 56.400 0.125 0.000 0.869 235 E CB -0.008 29.741 29.700 0.081 0.000 0.836 235 E HN 0.430 nan 8.360 nan 0.000 0.520 236 S N 0.838 116.660 115.700 0.203 0.000 2.560 236 S HA -0.020 4.449 4.470 -0.001 0.000 0.284 236 S C 0.911 175.558 174.600 0.079 0.000 1.327 236 S CA -0.026 58.251 58.200 0.129 0.000 1.055 236 S CB 0.610 63.837 63.200 0.046 0.000 0.868 236 S HN 0.078 nan 8.310 nan 0.000 0.506 237 K N 4.035 124.462 120.400 0.046 0.000 2.487 237 K HA 0.093 4.413 4.320 -0.001 0.000 0.192 237 K C 1.508 177.912 176.600 -0.328 0.000 1.027 237 K CA -0.091 56.195 56.287 -0.002 0.000 1.054 237 K CB -0.051 32.526 32.500 0.128 0.000 0.824 237 K HN 0.623 nan 8.250 nan 0.000 0.510 238 I N 0.251 120.347 120.570 -0.790 0.000 2.361 238 I HA -0.216 3.953 4.170 -0.001 0.000 0.251 238 I C 0.996 176.534 176.117 -0.965 0.000 1.133 238 I CA 1.528 61.910 61.300 -1.531 0.000 1.413 238 I CB -0.245 36.624 38.000 -1.884 0.000 1.073 238 I HN 0.285 nan 8.210 nan 0.000 0.424 239 W N 0.745 121.867 121.300 -0.296 0.000 2.519 239 W HA -0.101 4.559 4.660 -0.000 0.000 0.266 239 W C 1.653 178.122 176.519 -0.083 0.000 1.253 239 W CA 0.240 57.519 57.345 -0.111 0.000 1.274 239 W CB -0.347 29.076 29.460 -0.061 0.000 1.114 239 W HN 0.123 nan 8.180 nan 0.000 0.596 240 D N -0.917 119.514 120.400 0.051 0.000 2.433 240 D HA 0.054 4.693 4.640 -0.001 0.000 0.211 240 D C 0.418 176.692 176.300 -0.043 0.000 1.114 240 D CA 0.299 54.316 54.000 0.028 0.000 0.837 240 D CB 0.130 40.957 40.800 0.046 0.000 0.984 240 D HN -0.168 nan 8.370 nan 0.000 0.505 241 S N 0.507 116.125 115.700 -0.136 0.000 2.564 241 S HA 0.055 4.525 4.470 -0.001 0.000 0.278 241 S C 1.162 175.669 174.600 -0.156 0.000 1.333 241 S CA -0.198 57.935 58.200 -0.112 0.000 1.048 241 S CB 1.093 64.185 63.200 -0.180 0.000 0.900 241 S HN 0.007 nan 8.310 nan 0.000 0.505 242 E N 1.725 121.796 120.200 -0.216 0.000 2.481 242 E HA -0.028 4.321 4.350 -0.001 0.000 0.195 242 E C -0.268 176.132 176.600 -0.334 0.000 1.047 242 E CA 0.116 56.200 56.400 -0.527 0.000 0.867 242 E CB 0.118 29.321 29.700 -0.828 0.000 0.858 242 E HN 0.548 nan 8.360 nan 0.000 0.513 243 D N 2.121 122.317 120.400 -0.340 0.000 2.934 243 D HA -0.006 4.633 4.640 -0.001 0.000 0.237 243 D C -0.687 175.640 176.300 0.044 0.000 1.158 243 D CA 0.177 53.983 54.000 -0.324 0.000 0.971 243 D CB -0.272 40.176 40.800 -0.587 0.000 1.123 243 D HN 0.032 nan 8.370 nan 0.000 0.467 244 T N -4.094 110.503 114.554 0.071 0.000 2.883 244 T HA 0.548 4.898 4.350 -0.001 0.000 0.301 244 T C 1.380 176.197 174.700 0.195 0.000 1.158 244 T CA -0.501 61.691 62.100 0.153 0.000 1.007 244 T CB 1.407 70.357 68.868 0.136 0.000 1.186 244 T HN -0.090 nan 8.240 nan 0.000 0.499 245 G N 0.491 109.434 108.800 0.238 0.000 2.418 245 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.217 245 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.217 245 G C 1.291 176.165 174.900 -0.042 0.000 1.158 245 G CA 0.657 45.852 45.100 0.157 0.000 0.771 245 G HN 0.722 nan 8.290 nan 0.000 0.545 246 L N -1.036 120.196 121.223 0.014 0.000 2.042 246 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 246 L C 2.579 179.426 176.870 -0.040 0.000 1.076 246 L CA 1.403 56.180 54.840 -0.105 0.000 0.749 246 L CB -0.433 41.648 42.059 0.037 0.000 0.893 246 L HN 0.333 nan 8.230 nan 0.000 0.432 247 Y N 0.907 121.185 120.300 -0.035 0.000 2.242 247 Y HA -0.261 4.288 4.550 -0.001 0.000 0.291 247 Y C 2.135 178.005 175.900 -0.050 0.000 1.137 247 Y CA 1.644 59.723 58.100 -0.035 0.000 1.181 247 Y CB -0.135 38.322 38.460 -0.007 0.000 0.989 247 Y HN 0.207 nan 8.280 nan 0.000 0.527 248 D N 0.049 120.442 120.400 -0.012 0.000 2.310 248 D HA -0.100 4.539 4.640 -0.001 0.000 0.212 248 D C 1.809 178.009 176.300 -0.167 0.000 0.965 248 D CA 1.047 54.999 54.000 -0.080 0.000 0.879 248 D CB -0.127 40.687 40.800 0.024 0.000 0.921 248 D HN 0.420 nan 8.370 nan 0.000 0.510 249 L N -0.136 120.961 121.223 -0.210 0.000 2.509 249 L HA 0.057 4.396 4.340 -0.001 0.000 0.222 249 L C 0.914 177.650 176.870 -0.224 0.000 1.123 249 L CA 0.288 54.992 54.840 -0.227 0.000 0.856 249 L CB 0.006 41.874 42.059 -0.320 0.000 0.985 249 L HN -0.172 nan 8.230 nan 0.000 0.456 250 T N -0.326 114.056 114.554 -0.286 0.000 2.898 250 T HA 0.069 4.418 4.350 -0.001 0.000 0.301 250 T C 1.428 175.950 174.700 -0.297 0.000 1.049 250 T CA -0.303 61.608 62.100 -0.315 0.000 1.095 250 T CB 1.050 69.667 68.868 -0.418 0.000 0.976 250 T HN 0.207 nan 8.240 nan 0.000 0.539 251 R N 1.501 121.829 120.500 -0.287 0.000 2.081 251 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 251 R C 2.268 178.452 176.300 -0.193 0.000 1.131 251 R CA 1.185 57.150 56.100 -0.224 0.000 0.960 251 R CB -0.170 29.924 30.300 -0.342 0.000 0.856 251 R HN 0.725 nan 8.270 nan 0.000 0.436 252 E N 0.391 120.445 120.200 -0.243 0.000 2.051 252 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 252 E C 2.089 178.545 176.600 -0.240 0.000 0.991 252 E CA 1.356 57.640 56.400 -0.194 0.000 0.799 252 E CB -0.142 29.463 29.700 -0.159 0.000 0.748 252 E HN 0.447 nan 8.360 nan 0.000 0.449 253 G N 0.543 109.022 108.800 -0.535 0.000 2.402 253 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.216 253 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.216 253 G C 1.632 176.419 174.900 -0.188 0.000 1.162 253 G CA 0.823 45.605 45.100 -0.531 0.000 0.777 253 G HN 0.385 nan 8.290 nan 0.000 0.539 254 A N 0.558 123.271 122.820 -0.179 0.000 1.972 254 A HA 0.010 4.330 4.320 -0.001 0.000 0.219 254 A C 2.210 179.779 177.584 -0.026 0.000 1.169 254 A CA 1.783 53.775 52.037 -0.075 0.000 0.635 254 A CB -0.228 18.734 19.000 -0.063 0.000 0.810 254 A HN 0.267 nan 8.150 nan 0.000 0.446 255 E N 0.147 120.325 120.200 -0.036 0.000 2.208 255 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 255 E C 1.846 178.453 176.600 0.011 0.000 0.988 255 E CA 0.844 57.243 56.400 -0.001 0.000 0.828 255 E CB -0.206 29.492 29.700 -0.005 0.000 0.763 255 E HN 0.644 nan 8.360 nan 0.000 0.478 256 K N 0.308 120.717 120.400 0.015 0.000 2.097 256 K HA -0.029 4.290 4.320 -0.001 0.000 0.205 256 K C 2.198 178.817 176.600 0.031 0.000 1.050 256 K CA 0.780 57.095 56.287 0.046 0.000 0.938 256 K CB -0.059 32.503 32.500 0.103 0.000 0.718 256 K HN 0.111 nan 8.250 nan 0.000 0.442 257 I N 1.473 122.057 120.570 0.023 0.000 2.439 257 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 257 I C 1.615 177.734 176.117 0.003 0.000 1.139 257 I CA 0.730 62.033 61.300 0.005 0.000 1.438 257 I CB -0.263 37.749 38.000 0.020 0.000 1.085 257 I HN 0.135 nan 8.210 nan 0.000 0.427 258 N N 0.909 119.624 118.700 0.025 0.000 2.166 258 N HA -0.197 4.543 4.740 -0.001 0.000 0.186 258 N C 1.842 177.366 175.510 0.024 0.000 1.019 258 N CA 1.255 54.328 53.050 0.038 0.000 0.856 258 N CB -0.307 38.204 38.487 0.040 0.000 0.993 258 N HN 0.459 nan 8.380 nan 0.000 0.426 259 Q N 0.446 120.253 119.800 0.012 0.000 2.170 259 Q HA -0.028 4.312 4.340 -0.001 0.000 0.203 259 Q C 1.792 177.781 176.000 -0.019 0.000 0.976 259 Q CA 1.189 56.996 55.803 0.006 0.000 0.858 259 Q CB 0.045 28.791 28.738 0.013 0.000 0.907 259 Q HN 0.332 nan 8.270 nan 0.000 0.433 260 K N 0.243 120.601 120.400 -0.070 0.000 2.044 260 K HA -0.030 4.290 4.320 -0.001 0.000 0.204 260 K C 0.848 177.323 176.600 -0.209 0.000 1.049 260 K CA 1.188 57.354 56.287 -0.201 0.000 0.945 260 K CB -0.022 32.255 32.500 -0.372 0.000 0.724 260 K HN 0.261 nan 8.250 nan 0.000 0.440 261 T N 1.061 115.550 114.554 -0.108 0.000 2.919 261 T HA 0.160 4.509 4.350 -0.001 0.000 0.302 261 T C -0.210 174.581 174.700 0.151 0.000 1.031 261 T CA -0.698 61.456 62.100 0.091 0.000 1.127 261 T CB 1.035 69.979 68.868 0.128 0.000 0.952 261 T HN 0.244 nan 8.240 nan 0.000 0.540 262 E N 2.139 122.481 120.200 0.237 0.000 2.416 262 E HA 0.546 4.896 4.350 -0.001 0.000 0.273 262 E C -1.050 175.625 176.600 0.125 0.000 0.935 262 E CA -1.265 55.225 56.400 0.150 0.000 0.784 262 E CB 1.334 31.112 29.700 0.131 0.000 1.301 262 E HN 0.523 nan 8.360 nan 0.000 0.454 263 L N 1.921 123.135 121.223 -0.017 0.000 2.367 263 L HA 0.184 4.523 4.340 -0.001 0.000 0.275 263 L C 0.446 177.330 176.870 0.023 0.000 1.129 263 L CA -0.530 54.207 54.840 -0.171 0.000 0.839 263 L CB 0.301 42.142 42.059 -0.363 0.000 1.133 263 L HN 0.549 nan 8.230 nan 0.000 0.453 264 N N 5.615 124.409 118.700 0.157 0.000 2.430 264 N HA 0.126 4.865 4.740 -0.001 0.000 0.265 264 N C -1.668 173.889 175.510 0.078 0.000 1.100 264 N CA -1.542 51.587 53.050 0.131 0.000 0.961 264 N CB 1.618 40.182 38.487 0.129 0.000 1.075 264 N HN 0.323 nan 8.380 nan 0.000 0.478 265 P HA -0.073 nan 4.420 nan 0.000 0.222 265 P C -0.170 177.088 177.300 -0.070 0.000 1.147 265 P CA 1.250 64.334 63.100 -0.027 0.000 0.790 265 P CB 0.255 31.941 31.700 -0.023 0.000 0.780 266 N N -0.707 117.952 118.700 -0.069 0.000 2.279 266 N HA 0.228 4.967 4.740 -0.001 0.000 0.226 266 N C 0.102 175.516 175.510 -0.160 0.000 1.126 266 N CA -0.215 52.763 53.050 -0.119 0.000 0.846 266 N CB 0.221 38.662 38.487 -0.078 0.000 1.050 266 N HN 0.164 nan 8.380 nan 0.000 0.502 267 I N 0.748 121.225 120.570 -0.156 0.000 2.509 267 I HA 0.247 4.416 4.170 -0.001 0.000 0.293 267 I C -0.869 175.081 176.117 -0.280 0.000 1.020 267 I CA -0.928 60.242 61.300 -0.217 0.000 1.088 267 I CB 1.383 39.204 38.000 -0.299 0.000 1.267 267 I HN -0.036 nan 8.210 nan 0.000 0.430 268 Y N 5.386 125.588 120.300 -0.163 0.000 2.436 268 Y HA 0.286 4.835 4.550 -0.001 0.000 0.343 268 Y C -0.461 175.326 175.900 -0.187 0.000 1.008 268 Y CA -0.056 58.004 58.100 -0.068 0.000 1.241 268 Y CB 0.076 38.520 38.460 -0.028 0.000 1.153 268 Y HN 0.305 nan 8.280 nan 0.000 0.521 269 Y N 2.251 122.523 120.300 -0.046 0.000 2.387 269 Y HA 0.587 5.136 4.550 -0.001 0.000 0.330 269 Y C 0.030 175.972 175.900 0.071 0.000 1.133 269 Y CA -1.172 56.785 58.100 -0.238 0.000 1.152 269 Y CB 1.900 39.739 38.460 -1.035 0.000 1.215 269 Y HN 0.435 nan 8.280 nan 0.000 0.466 270 K N 0.565 121.209 120.400 0.406 0.000 2.569 270 K HA 0.513 4.832 4.320 -0.001 0.000 0.259 270 K C -1.448 175.406 176.600 0.423 0.000 0.932 270 K CA -0.548 55.939 56.287 0.334 0.000 0.833 270 K CB 1.455 34.000 32.500 0.075 0.000 1.340 270 K HN 0.717 nan 8.250 nan 0.000 0.429 271 T N -0.079 114.609 114.554 0.223 0.000 2.887 271 T HA 0.583 4.932 4.350 -0.001 0.000 0.288 271 T C -1.014 173.625 174.700 -0.102 0.000 1.021 271 T CA -0.539 61.649 62.100 0.146 0.000 1.000 271 T CB 0.667 69.578 68.868 0.072 0.000 1.034 271 T HN 0.368 nan 8.240 nan 0.000 0.467 272 Y N 0.255 120.547 120.300 -0.014 0.000 2.468 272 Y HA 0.640 5.189 4.550 -0.001 0.000 0.342 272 Y C 0.538 176.353 175.900 -0.141 0.000 1.021 272 Y CA -0.619 57.434 58.100 -0.079 0.000 1.079 272 Y CB 2.906 41.306 38.460 -0.101 0.000 1.226 272 Y HN 0.808 nan 8.280 nan 0.000 0.460 273 T N 1.608 116.220 114.554 0.096 0.000 2.916 273 T HA 0.620 4.969 4.350 -0.001 0.000 0.298 273 T C -0.329 174.564 174.700 0.323 0.000 1.031 273 T CA -0.891 61.282 62.100 0.122 0.000 0.993 273 T CB 1.613 70.513 68.868 0.053 0.000 1.045 273 T HN 0.871 nan 8.240 nan 0.000 0.454 274 G N 0.565 109.650 108.800 0.475 0.000 2.473 274 G HA2 0.695 4.655 3.960 -0.001 0.000 0.321 274 G HA3 0.695 4.655 3.960 -0.001 0.000 0.321 274 G C -1.490 173.570 174.900 0.267 0.000 1.200 274 G CA -0.669 44.698 45.100 0.444 0.000 0.963 274 G HN 0.686 nan 8.290 nan 0.000 0.483 275 V N 0.449 120.488 119.914 0.208 0.000 2.567 275 V HA 0.588 4.707 4.120 -0.001 0.000 0.298 275 V C 0.235 176.425 176.094 0.160 0.000 1.047 275 V CA -0.184 62.212 62.300 0.159 0.000 0.880 275 V CB 1.637 33.533 31.823 0.122 0.000 1.009 275 V HN 1.178 nan 8.190 nan 0.000 0.429 276 A N 3.252 126.160 122.820 0.147 0.000 2.631 276 A HA 0.611 4.931 4.320 -0.001 0.000 0.294 276 A C 0.584 178.258 177.584 0.151 0.000 1.156 276 A CA 0.300 52.417 52.037 0.135 0.000 0.963 276 A CB 0.089 19.151 19.000 0.105 0.000 1.202 276 A HN 0.830 nan 8.150 nan 0.000 0.523 277 T N -1.547 113.114 114.554 0.178 0.000 2.924 277 T HA 0.708 5.057 4.350 -0.001 0.000 0.291 277 T C -0.521 174.349 174.700 0.283 0.000 1.045 277 T CA -0.589 61.632 62.100 0.202 0.000 1.015 277 T CB 1.518 70.507 68.868 0.201 0.000 1.103 277 T HN 0.458 nan 8.240 nan 0.000 0.496 278 H N -0.264 118.857 119.070 0.085 0.000 2.865 278 H HA 0.591 5.147 4.556 -0.001 0.000 0.372 278 H C -0.887 174.137 175.328 -0.507 0.000 1.173 278 H CA -0.798 55.188 56.048 -0.104 0.000 1.147 278 H CB 1.723 31.448 29.762 -0.061 0.000 1.805 278 H HN 0.844 nan 8.280 nan 0.000 0.553 279 E N 0.858 120.715 120.200 -0.572 0.000 2.373 279 E HA 0.255 4.604 4.350 -0.001 0.000 0.263 279 E C -0.611 175.846 176.600 -0.238 0.000 1.073 279 E CA -0.356 55.651 56.400 -0.655 0.000 0.894 279 E CB 0.980 30.468 29.700 -0.353 0.000 1.008 279 E HN 0.617 nan 8.360 nan 0.000 0.420 280 T N 2.554 116.986 114.554 -0.203 0.000 2.952 280 T HA 0.018 4.368 4.350 -0.001 0.000 0.286 280 T C 0.657 175.328 174.700 -0.049 0.000 1.024 280 T CA -0.686 61.364 62.100 -0.084 0.000 1.029 280 T CB 1.485 70.300 68.868 -0.088 0.000 1.094 280 T HN 0.483 nan 8.240 nan 0.000 0.515 281 Q N 0.557 120.344 119.800 -0.022 0.000 2.234 281 Q HA 0.022 4.362 4.340 -0.001 0.000 0.206 281 Q C 1.448 177.437 176.000 -0.017 0.000 0.980 281 Q CA 1.565 57.359 55.803 -0.015 0.000 0.869 281 Q CB -0.550 28.183 28.738 -0.007 0.000 0.912 281 Q HN 0.669 nan 8.270 nan 0.000 0.436 282 L N -2.341 118.868 121.223 -0.023 0.000 2.592 282 L HA 0.290 4.630 4.340 -0.001 0.000 0.227 282 L C 1.310 178.168 176.870 -0.021 0.000 1.127 282 L CA 0.526 55.354 54.840 -0.020 0.000 0.884 282 L CB 0.069 42.115 42.059 -0.021 0.000 1.065 282 L HN 0.463 nan 8.230 nan 0.000 0.457 283 G N 0.037 108.821 108.800 -0.028 0.000 2.284 283 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 283 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 283 G C 0.375 175.274 174.900 -0.001 0.000 1.009 283 G CA -0.444 44.649 45.100 -0.011 0.000 0.625 283 G HN 0.271 nan 8.290 nan 0.000 0.501 284 K N 1.132 121.515 120.400 -0.029 0.000 2.380 284 K HA 0.396 4.715 4.320 -0.001 0.000 0.267 284 K C -0.101 176.460 176.600 -0.066 0.000 0.990 284 K CA -0.063 56.210 56.287 -0.023 0.000 0.946 284 K CB 0.285 32.753 32.500 -0.053 0.000 0.937 284 K HN 0.421 nan 8.250 nan 0.000 0.491 285 H N 2.146 121.144 119.070 -0.121 0.000 2.459 285 H HA 0.320 4.875 4.556 -0.001 0.000 0.332 285 H C -0.259 174.950 175.328 -0.197 0.000 1.094 285 H CA -0.645 55.304 56.048 -0.165 0.000 1.224 285 H CB 1.145 30.843 29.762 -0.106 0.000 1.449 285 H HN 0.512 nan 8.280 nan 0.000 0.484 286 I N -0.213 120.185 120.570 -0.287 0.000 2.785 286 I HA 0.683 4.853 4.170 -0.001 0.000 0.302 286 I C -0.160 175.850 176.117 -0.179 0.000 1.069 286 I CA -1.218 59.953 61.300 -0.214 0.000 1.045 286 I CB 1.933 39.814 38.000 -0.199 0.000 1.236 286 I HN 0.499 nan 8.210 nan 0.000 0.429 287 A N 3.360 126.166 122.820 -0.024 0.000 2.531 287 A HA 0.173 4.492 4.320 -0.001 0.000 0.236 287 A C -0.181 177.491 177.584 0.147 0.000 1.062 287 A CA 0.064 52.134 52.037 0.056 0.000 0.760 287 A CB -0.243 18.785 19.000 0.047 0.000 0.995 287 A HN 0.814 nan 8.150 nan 0.000 0.501 288 D N 0.525 121.040 120.400 0.191 0.000 2.377 288 D HA 0.260 4.899 4.640 -0.001 0.000 0.245 288 D C 0.549 176.910 176.300 0.101 0.000 1.196 288 D CA -0.155 53.964 54.000 0.198 0.000 0.962 288 D CB 0.359 41.246 40.800 0.145 0.000 1.127 288 D HN 0.420 nan 8.370 nan 0.000 0.471 289 L N 0.506 121.761 121.223 0.053 0.000 2.490 289 L HA 0.215 4.554 4.340 -0.001 0.000 0.274 289 L C 1.557 178.439 176.870 0.020 0.000 1.201 289 L CA 0.624 55.480 54.840 0.028 0.000 0.869 289 L CB 0.321 42.379 42.059 -0.001 0.000 1.123 289 L HN 0.823 nan 8.230 nan 0.000 0.484 290 G N 3.438 112.253 108.800 0.025 0.000 2.176 290 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.232 290 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.232 290 G C 0.082 175.004 174.900 0.036 0.000 0.986 290 G CA 0.070 45.181 45.100 0.018 0.000 0.643 290 G HN 0.540 nan 8.290 nan 0.000 0.522 291 M N 2.575 122.205 119.600 0.051 0.000 2.268 291 M HA 0.420 4.899 4.480 -0.001 0.000 0.349 291 M C 0.793 177.133 176.300 0.067 0.000 1.485 291 M CA -0.250 55.084 55.300 0.056 0.000 1.094 291 M CB 0.447 33.082 32.600 0.058 0.000 1.843 291 M HN 0.254 nan 8.290 nan 0.000 0.460 292 E N 3.652 123.892 120.200 0.067 0.000 2.481 292 E HA -0.166 4.183 4.350 -0.001 0.000 0.263 292 E C 0.260 176.939 176.600 0.130 0.000 0.992 292 E CA 0.252 56.711 56.400 0.098 0.000 0.938 292 E CB 0.277 30.029 29.700 0.085 0.000 0.933 292 E HN 0.825 nan 8.360 nan 0.000 0.453 293 F N 3.484 123.448 119.950 0.024 0.000 2.120 293 F HA -0.265 4.261 4.527 -0.001 0.000 0.300 293 F C 2.457 178.279 175.800 0.036 0.000 1.095 293 F CA 2.450 60.466 58.000 0.026 0.000 1.249 293 F CB -0.340 38.672 39.000 0.020 0.000 0.995 293 F HN 0.589 nan 8.300 nan 0.000 0.480 294 T N -2.999 111.593 114.554 0.064 0.000 3.113 294 T HA 0.014 4.364 4.350 -0.001 0.000 0.256 294 T C 1.471 176.151 174.700 -0.034 0.000 1.131 294 T CA 0.394 62.486 62.100 -0.013 0.000 1.074 294 T CB -0.177 68.761 68.868 0.117 0.000 0.944 294 T HN 0.183 nan 8.240 nan 0.000 0.516 295 K N 0.450 120.842 120.400 -0.014 0.000 2.355 295 K HA 0.397 4.716 4.320 -0.001 0.000 0.198 295 K C 1.801 178.392 176.600 -0.016 0.000 1.039 295 K CA -0.079 56.211 56.287 0.006 0.000 1.075 295 K CB 0.139 32.673 32.500 0.056 0.000 0.870 295 K HN 0.404 nan 8.250 nan 0.000 0.540 296 I N 0.924 121.456 120.570 -0.063 0.000 2.163 296 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 296 I C 2.204 178.297 176.117 -0.039 0.000 1.085 296 I CA 1.107 62.374 61.300 -0.054 0.000 1.347 296 I CB -0.195 37.742 38.000 -0.104 0.000 1.044 296 I HN 0.026 nan 8.210 nan 0.000 0.408 297 L N 0.527 121.711 121.223 -0.066 0.000 2.027 297 L HA -0.182 4.158 4.340 -0.001 0.000 0.206 297 L C 2.826 179.707 176.870 0.018 0.000 1.074 297 L CA 2.407 57.227 54.840 -0.033 0.000 0.745 297 L CB -0.796 41.224 42.059 -0.064 0.000 0.898 297 L HN 0.392 nan 8.230 nan 0.000 0.433 298 T N -3.767 110.792 114.554 0.008 0.000 2.746 298 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 298 T C 1.952 176.703 174.700 0.085 0.000 1.039 298 T CA 0.901 63.027 62.100 0.043 0.000 1.142 298 T CB -1.385 67.489 68.868 0.009 0.000 0.866 298 T HN 0.372 nan 8.240 nan 0.000 0.444 299 G N 1.897 110.728 108.800 0.052 0.000 2.418 299 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 299 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 299 G C 1.739 176.669 174.900 0.049 0.000 1.158 299 G CA 0.637 45.769 45.100 0.053 0.000 0.771 299 G HN 0.447 nan 8.290 nan 0.000 0.545 300 N N -0.482 118.245 118.700 0.046 0.000 2.188 300 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 300 N C 1.786 177.320 175.510 0.039 0.000 1.018 300 N CA 0.929 53.997 53.050 0.029 0.000 0.858 300 N CB -0.382 38.120 38.487 0.024 0.000 0.989 300 N HN 0.492 nan 8.380 nan 0.000 0.426 301 Y N 1.476 121.759 120.300 -0.028 0.000 2.184 301 Y HA 0.015 4.564 4.550 -0.001 0.000 0.290 301 Y C 2.223 178.094 175.900 -0.047 0.000 1.129 301 Y CA 1.152 59.233 58.100 -0.033 0.000 1.144 301 Y CB -0.317 38.128 38.460 -0.026 0.000 0.995 301 Y HN -0.071 nan 8.280 nan 0.000 0.513 302 I N -0.032 120.582 120.570 0.073 0.000 2.264 302 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 302 I C 2.420 178.447 176.117 -0.149 0.000 1.111 302 I CA 1.614 62.891 61.300 -0.038 0.000 1.382 302 I CB -0.831 37.205 38.000 0.059 0.000 1.060 302 I HN 0.397 nan 8.210 nan 0.000 0.418 303 G N -0.407 108.341 108.800 -0.086 0.000 2.776 303 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.209 303 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.209 303 G C 1.427 176.271 174.900 -0.094 0.000 1.145 303 G CA 0.857 45.924 45.100 -0.054 0.000 0.791 303 G HN 0.524 nan 8.290 nan 0.000 0.530 304 S N -0.613 114.963 115.700 -0.206 0.000 2.559 304 S HA 0.270 4.739 4.470 -0.001 0.000 0.226 304 S C 0.892 175.319 174.600 -0.288 0.000 1.000 304 S CA 0.241 58.309 58.200 -0.220 0.000 0.948 304 S CB -0.131 62.932 63.200 -0.228 0.000 0.870 304 S HN 0.492 nan 8.310 nan 0.000 0.497 305 V N 0.581 120.270 119.914 -0.375 0.000 3.287 305 V HA 0.303 4.422 4.120 -0.001 0.000 0.306 305 V C 0.882 176.839 176.094 -0.228 0.000 1.103 305 V CA 0.048 62.116 62.300 -0.387 0.000 1.159 305 V CB 0.286 31.737 31.823 -0.621 0.000 1.036 305 V HN 0.141 nan 8.190 nan 0.000 0.487 306 D N 0.202 120.500 120.400 -0.171 0.000 2.194 306 D HA -0.038 4.602 4.640 -0.001 0.000 0.204 306 D C 0.517 176.782 176.300 -0.058 0.000 0.964 306 D CA 1.124 55.069 54.000 -0.092 0.000 0.846 306 D CB -0.202 40.559 40.800 -0.065 0.000 0.962 306 D HN 0.793 nan 8.370 nan 0.000 0.490 307 D N 1.829 122.184 120.400 -0.076 0.000 2.357 307 D HA -0.024 4.615 4.640 -0.001 0.000 0.265 307 D C 1.522 177.875 176.300 0.087 0.000 1.334 307 D CA -0.015 53.995 54.000 0.016 0.000 0.984 307 D CB 1.311 42.060 40.800 -0.085 0.000 1.077 307 D HN 0.208 nan 8.370 nan 0.000 0.514 308 I N 1.681 122.296 120.570 0.075 0.000 2.394 308 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 308 I C 1.754 177.905 176.117 0.057 0.000 1.136 308 I CA 0.915 62.242 61.300 0.046 0.000 1.425 308 I CB 0.256 38.274 38.000 0.031 0.000 1.079 308 I HN 0.290 nan 8.210 nan 0.000 0.425 309 L N -0.697 120.587 121.223 0.102 0.000 2.465 309 L HA -0.121 4.219 4.340 -0.001 0.000 0.224 309 L C 1.331 178.151 176.870 -0.082 0.000 1.145 309 L CA 0.657 55.493 54.840 -0.006 0.000 0.834 309 L CB -0.444 41.586 42.059 -0.048 0.000 0.944 309 L HN 0.395 nan 8.230 nan 0.000 0.451 310 W N -0.353 120.877 121.300 -0.115 0.000 3.290 310 W HA 0.115 4.775 4.660 -0.001 0.000 0.287 310 W C 2.298 178.697 176.519 -0.200 0.000 1.288 310 W CA -0.322 56.946 57.345 -0.128 0.000 1.725 310 W CB -0.122 29.278 29.460 -0.099 0.000 1.103 310 W HN -0.036 nan 8.180 nan 0.000 0.670 311 R N 0.300 120.760 120.500 -0.067 0.000 2.062 311 R HA -0.027 4.312 4.340 -0.001 0.000 0.229 311 R C -1.606 174.471 176.300 -0.372 0.000 1.128 311 R CA 0.499 56.487 56.100 -0.188 0.000 0.960 311 R CB -1.970 28.243 30.300 -0.145 0.000 0.855 311 R HN -0.104 nan 8.270 nan 0.000 0.432 312 P HA -0.010 nan 4.420 nan 0.000 0.263 312 P C -1.217 175.979 177.300 -0.172 0.000 1.195 312 P CA 0.588 63.373 63.100 -0.524 0.000 0.762 312 P CB 0.487 31.953 31.700 -0.390 0.000 0.799 313 N N 0.683 119.349 118.700 -0.056 0.000 2.934 313 N HA 0.401 5.140 4.740 -0.001 0.000 0.253 313 N C -0.779 174.785 175.510 0.090 0.000 1.466 313 N CA -0.823 52.244 53.050 0.028 0.000 0.858 313 N CB 0.676 39.185 38.487 0.036 0.000 1.459 313 N HN 0.116 nan 8.380 nan 0.000 0.532 314 D N -1.905 118.576 120.400 0.135 0.000 2.388 314 D HA 0.260 4.900 4.640 -0.001 0.000 0.221 314 D C 1.017 177.415 176.300 0.164 0.000 1.133 314 D CA 0.145 54.258 54.000 0.189 0.000 0.831 314 D CB -0.251 40.737 40.800 0.314 0.000 0.962 314 D HN 1.039 nan 8.370 nan 0.000 0.502 315 G N -0.381 108.481 108.800 0.103 0.000 2.213 315 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.226 315 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.226 315 G C 0.427 175.338 174.900 0.018 0.000 0.992 315 G CA 0.305 45.446 45.100 0.069 0.000 0.632 315 G HN 0.395 nan 8.290 nan 0.000 0.511 316 L N -1.050 120.161 121.223 -0.021 0.000 2.824 316 L HA 0.536 4.876 4.340 -0.001 0.000 0.284 316 L C 0.233 177.060 176.870 -0.072 0.000 1.031 316 L CA 0.698 55.460 54.840 -0.131 0.000 1.226 316 L CB 1.203 42.984 42.059 -0.463 0.000 2.283 316 L HN 0.139 nan 8.230 nan 0.000 0.569 317 V N 0.146 120.056 119.914 -0.007 0.000 2.555 317 V HA 0.537 4.656 4.120 -0.001 0.000 0.302 317 V C 0.082 176.225 176.094 0.082 0.000 1.038 317 V CA -0.703 61.630 62.300 0.056 0.000 0.887 317 V CB 1.660 33.536 31.823 0.089 0.000 0.991 317 V HN 0.130 nan 8.190 nan 0.000 0.434 318 S N 2.050 117.806 115.700 0.093 0.000 2.601 318 S HA 0.153 4.622 4.470 -0.001 0.000 0.271 318 S C 1.188 175.739 174.600 -0.080 0.000 1.305 318 S CA -0.351 57.868 58.200 0.032 0.000 1.022 318 S CB 1.345 64.623 63.200 0.129 0.000 0.940 318 S HN 0.925 nan 8.310 nan 0.000 0.525 319 E N 1.423 121.553 120.200 -0.117 0.000 2.058 319 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 319 E C 1.660 178.119 176.600 -0.236 0.000 0.997 319 E CA 1.542 57.864 56.400 -0.129 0.000 0.801 319 E CB -0.170 29.460 29.700 -0.117 0.000 0.746 319 E HN 0.797 nan 8.360 nan 0.000 0.450 320 I N -1.590 118.745 120.570 -0.392 0.000 3.291 320 I HA -0.020 4.150 4.170 -0.001 0.000 0.279 320 I C 2.219 177.970 176.117 -0.609 0.000 1.294 320 I CA 0.793 61.769 61.300 -0.540 0.000 1.428 320 I CB 0.024 37.615 38.000 -0.681 0.000 1.070 320 I HN -0.034 nan 8.210 nan 0.000 0.478 321 S N 0.688 116.094 115.700 -0.490 0.000 2.406 321 S HA -0.110 4.360 4.470 -0.001 0.000 0.224 321 S C 2.133 176.635 174.600 -0.162 0.000 1.030 321 S CA 1.360 59.384 58.200 -0.294 0.000 0.958 321 S CB -0.206 62.946 63.200 -0.079 0.000 0.811 321 S HN 0.604 nan 8.310 nan 0.000 0.489 322 S N 0.381 116.003 115.700 -0.130 0.000 2.436 322 S HA 0.011 4.480 4.470 -0.001 0.000 0.228 322 S C 1.914 176.488 174.600 -0.044 0.000 1.014 322 S CA 0.926 59.095 58.200 -0.051 0.000 0.950 322 S CB -0.380 62.807 63.200 -0.021 0.000 0.784 322 S HN 0.620 nan 8.310 nan 0.000 0.504 323 Q N -0.191 119.504 119.800 -0.174 0.000 2.050 323 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 323 Q C 0.175 176.031 176.000 -0.240 0.000 0.980 323 Q CA 1.729 57.419 55.803 -0.187 0.000 0.840 323 Q CB 0.004 28.599 28.738 -0.239 0.000 0.898 323 Q HN 0.961 nan 8.270 nan 0.000 0.424 324 H N -5.234 113.603 119.070 -0.389 0.000 3.043 324 H HA 0.340 4.896 4.556 -0.001 0.000 0.317 324 H C -3.082 171.872 175.328 -0.624 0.000 1.321 324 H CA -2.280 53.292 56.048 -0.793 0.000 1.243 324 H CB 0.315 29.732 29.762 -0.575 0.000 1.924 324 H HN -0.265 nan 8.280 nan 0.000 0.527 325 P HA 0.014 nan 4.420 nan 0.000 0.266 325 P C 0.731 178.052 177.300 0.035 0.000 1.195 325 P CA 0.568 63.541 63.100 -0.213 0.000 0.768 325 P CB 0.958 32.559 31.700 -0.165 0.000 0.838 326 S N 2.013 117.724 115.700 0.019 0.000 2.398 326 S HA -0.196 4.273 4.470 -0.001 0.000 0.220 326 S C 0.975 175.640 174.600 0.107 0.000 1.038 326 S CA 1.497 59.737 58.200 0.066 0.000 1.080 326 S CB -1.053 62.175 63.200 0.046 0.000 1.039 326 S HN 0.467 nan 8.310 nan 0.000 0.419 327 D N 2.561 122.998 120.400 0.062 0.000 2.400 327 D HA 0.249 4.888 4.640 -0.001 0.000 0.243 327 D C -0.182 176.136 176.300 0.029 0.000 1.184 327 D CA 0.284 54.309 54.000 0.041 0.000 0.853 327 D CB -0.178 40.641 40.800 0.032 0.000 0.944 327 D HN 0.605 nan 8.370 nan 0.000 0.501 328 E N 0.659 120.881 120.200 0.037 0.000 2.195 328 E HA 0.207 4.556 4.350 -0.001 0.000 0.271 328 E C 0.074 176.655 176.600 -0.031 0.000 0.923 328 E CA -0.824 55.600 56.400 0.039 0.000 0.790 328 E CB 2.342 32.132 29.700 0.150 0.000 1.155 328 E HN -0.133 nan 8.360 nan 0.000 0.402 329 K N 2.792 123.165 120.400 -0.045 0.000 2.518 329 K HA -0.032 4.287 4.320 -0.001 0.000 0.276 329 K C -0.288 176.253 176.600 -0.099 0.000 0.974 329 K CA 0.655 56.884 56.287 -0.096 0.000 0.986 329 K CB 0.249 32.693 32.500 -0.094 0.000 0.901 329 K HN 0.669 nan 8.250 nan 0.000 0.497 330 N N 2.840 121.441 118.700 -0.165 0.000 2.859 330 N HA 0.363 5.103 4.740 -0.001 0.000 0.250 330 N C -1.561 173.879 175.510 -0.116 0.000 1.341 330 N CA -0.747 52.221 53.050 -0.138 0.000 0.881 330 N CB 1.360 39.613 38.487 -0.390 0.000 1.516 330 N HN 0.546 nan 8.380 nan 0.000 0.503 331 I N 0.074 120.611 120.570 -0.053 0.000 2.752 331 I HA 0.319 4.488 4.170 -0.001 0.000 0.295 331 I C -0.868 175.243 176.117 -0.010 0.000 1.219 331 I CA -0.382 60.882 61.300 -0.060 0.000 1.030 331 I CB 2.271 40.194 38.000 -0.127 0.000 1.259 331 I HN 0.600 nan 8.210 nan 0.000 0.423 332 S N 5.495 121.188 115.700 -0.012 0.000 2.528 332 S HA 0.571 5.040 4.470 -0.001 0.000 0.277 332 S C -0.307 174.304 174.600 0.018 0.000 1.297 332 S CA -0.445 57.756 58.200 0.002 0.000 1.052 332 S CB 1.036 64.236 63.200 -0.001 0.000 0.917 332 S HN 0.500 nan 8.310 nan 0.000 0.492 333 V N 0.529 120.450 119.914 0.011 0.000 3.103 333 V HA 0.898 5.017 4.120 -0.001 0.000 0.311 333 V C -1.273 174.810 176.094 -0.018 0.000 1.322 333 V CA -1.057 61.256 62.300 0.022 0.000 1.063 333 V CB 2.106 33.958 31.823 0.049 0.000 1.090 333 V HN 0.760 nan 8.190 nan 0.000 0.462 334 D N -1.275 119.115 120.400 -0.017 0.000 2.867 334 D HA 0.297 4.936 4.640 -0.001 0.000 0.308 334 D C 0.694 176.971 176.300 -0.038 0.000 1.202 334 D CA 0.240 54.219 54.000 -0.035 0.000 1.035 334 D CB 0.413 41.210 40.800 -0.004 0.000 1.427 334 D HN 0.673 nan 8.370 nan 0.000 0.570 335 E N -0.241 119.949 120.200 -0.015 0.000 2.347 335 E HA -0.102 4.247 4.350 -0.001 0.000 0.196 335 E C 0.167 176.779 176.600 0.020 0.000 1.008 335 E CA 0.737 57.137 56.400 0.000 0.000 0.852 335 E CB -0.367 29.356 29.700 0.038 0.000 0.783 335 E HN 0.345 nan 8.360 nan 0.000 0.505 336 N N 0.716 119.428 118.700 0.020 0.000 2.254 336 N HA 0.059 4.798 4.740 -0.001 0.000 0.190 336 N C 0.013 175.535 175.510 0.020 0.000 1.107 336 N CA 0.047 53.112 53.050 0.024 0.000 0.869 336 N CB 0.617 39.119 38.487 0.026 0.000 0.983 336 N HN -0.037 nan 8.380 nan 0.000 0.487 337 S N 1.409 117.119 115.700 0.017 0.000 2.584 337 S HA 0.053 4.522 4.470 -0.001 0.000 0.270 337 S C 0.644 175.236 174.600 -0.015 0.000 1.346 337 S CA -0.242 57.971 58.200 0.022 0.000 1.018 337 S CB 1.215 64.443 63.200 0.047 0.000 0.899 337 S HN 0.106 nan 8.310 nan 0.000 0.542 338 E N 0.976 121.142 120.200 -0.056 0.000 2.408 338 E HA 0.125 4.474 4.350 -0.001 0.000 0.259 338 E C -0.248 176.139 176.600 -0.356 0.000 1.110 338 E CA -0.016 56.287 56.400 -0.163 0.000 0.929 338 E CB 0.396 30.001 29.700 -0.159 0.000 0.971 338 E HN 0.425 nan 8.360 nan 0.000 0.438 339 L N 3.295 124.379 121.223 -0.232 0.000 2.331 339 L HA 0.149 4.488 4.340 -0.001 0.000 0.278 339 L C 0.392 177.122 176.870 -0.233 0.000 1.106 339 L CA -0.055 54.728 54.840 -0.095 0.000 0.824 339 L CB 0.255 42.377 42.059 0.106 0.000 1.142 339 L HN 0.233 nan 8.230 nan 0.000 0.443 340 H N 2.932 122.126 119.070 0.207 0.000 2.547 340 H HA 0.417 4.973 4.556 -0.001 0.000 0.342 340 H C -0.712 174.632 175.328 0.026 0.000 1.048 340 H CA -0.813 55.292 56.048 0.095 0.000 1.204 340 H CB 1.809 31.603 29.762 0.054 0.000 1.493 340 H HN 0.484 nan 8.280 nan 0.000 0.511 341 K N 0.096 120.470 120.400 -0.043 0.000 2.090 341 K HA 0.366 4.685 4.320 -0.001 0.000 0.249 341 K C 0.797 177.333 176.600 -0.106 0.000 0.995 341 K CA -0.050 56.061 56.287 -0.295 0.000 0.914 341 K CB 0.880 33.103 32.500 -0.461 0.000 1.057 341 K HN 0.869 nan 8.250 nan 0.000 0.462 342 G N 0.688 109.440 108.800 -0.079 0.000 2.283 342 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.280 342 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.280 342 G C -0.072 174.740 174.900 -0.147 0.000 1.029 342 G CA 1.043 46.108 45.100 -0.059 0.000 0.840 342 G HN 0.589 nan 8.290 nan 0.000 0.505 343 T N -1.695 112.770 114.554 -0.148 0.000 3.047 343 T HA 0.414 4.763 4.350 -0.001 0.000 0.340 343 T C -1.002 173.611 174.700 -0.145 0.000 1.421 343 T CA -0.646 61.337 62.100 -0.196 0.000 1.090 343 T CB 0.583 69.396 68.868 -0.092 0.000 1.292 343 T HN 0.437 nan 8.240 nan 0.000 0.480 344 W N 3.783 125.011 121.300 -0.119 0.000 2.565 344 W HA 0.308 4.967 4.660 -0.001 0.000 0.325 344 W C 0.886 177.396 176.519 -0.015 0.000 1.408 344 W CA -0.418 56.900 57.345 -0.045 0.000 1.350 344 W CB 0.295 29.680 29.460 -0.125 0.000 1.426 344 W HN 0.490 nan 8.180 nan 0.000 0.538 345 Q N 2.760 122.721 119.800 0.268 0.000 2.369 345 Q HA 0.199 4.539 4.340 -0.001 0.000 0.247 345 Q C -0.324 175.725 176.000 0.082 0.000 1.083 345 Q CA -0.383 55.510 55.803 0.151 0.000 0.905 345 Q CB 0.735 29.548 28.738 0.124 0.000 1.305 345 Q HN 0.212 nan 8.270 nan 0.000 0.465 346 V N 4.117 124.063 119.914 0.052 0.000 2.432 346 V HA 0.171 4.290 4.120 -0.001 0.000 0.271 346 V C 0.099 176.146 176.094 -0.079 0.000 1.046 346 V CA -0.460 61.840 62.300 0.001 0.000 0.945 346 V CB 0.761 32.609 31.823 0.042 0.000 0.992 346 V HN 0.736 nan 8.190 nan 0.000 0.471 347 M N 8.127 127.620 119.600 -0.178 0.000 2.288 347 M HA 0.474 4.953 4.480 -0.001 0.000 0.334 347 M C -2.376 173.861 176.300 -0.105 0.000 1.150 347 M CA -1.929 53.235 55.300 -0.226 0.000 1.118 347 M CB 0.915 33.206 32.600 -0.514 0.000 1.501 347 M HN 0.322 nan 8.290 nan 0.000 0.462 348 P HA 0.110 nan 4.420 nan 0.000 0.267 348 P C -0.923 176.381 177.300 0.007 0.000 1.205 348 P CA -0.133 62.958 63.100 -0.015 0.000 0.765 348 P CB 0.068 31.768 31.700 0.002 0.000 0.828 349 T N 4.255 118.823 114.554 0.023 0.000 2.933 349 T HA 0.046 4.395 4.350 -0.001 0.000 0.306 349 T C 0.639 175.382 174.700 0.072 0.000 1.045 349 T CA 0.508 62.642 62.100 0.056 0.000 1.143 349 T CB -0.248 68.652 68.868 0.053 0.000 1.003 349 T HN 0.284 nan 8.240 nan 0.000 0.540 350 M N 3.574 123.228 119.600 0.089 0.000 2.111 350 M HA 0.240 4.719 4.480 -0.001 0.000 0.351 350 M C 0.250 176.675 176.300 0.208 0.000 1.214 350 M CA -0.805 54.532 55.300 0.061 0.000 1.120 350 M CB 0.639 33.083 32.600 -0.260 0.000 1.443 350 M HN 0.310 nan 8.290 nan 0.000 0.429 351 K N 2.233 122.752 120.400 0.198 0.000 2.472 351 K HA 0.197 4.516 4.320 -0.001 0.000 0.280 351 K C 0.999 177.761 176.600 0.270 0.000 1.028 351 K CA 1.435 57.840 56.287 0.197 0.000 1.045 351 K CB 0.059 32.641 32.500 0.136 0.000 0.902 351 K HN 0.819 nan 8.250 nan 0.000 0.478 352 G N 2.984 111.908 108.800 0.207 0.000 2.157 352 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.239 352 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.239 352 G C -0.765 174.190 174.900 0.091 0.000 0.982 352 G CA 0.015 45.196 45.100 0.135 0.000 0.650 352 G HN 0.511 nan 8.290 nan 0.000 0.527 353 W N 2.410 123.650 121.300 -0.100 0.000 2.294 353 W HA 0.577 5.236 4.660 -0.001 0.000 0.314 353 W C 0.303 176.624 176.519 -0.331 0.000 1.044 353 W CA -0.391 56.690 57.345 -0.439 0.000 1.284 353 W CB 0.825 29.769 29.460 -0.860 0.000 1.231 353 W HN 0.364 nan 8.180 nan 0.000 0.419 354 D N -0.768 119.561 120.400 -0.118 0.000 2.423 354 D HA 0.063 4.702 4.640 -0.001 0.000 0.255 354 D C 1.237 177.633 176.300 0.160 0.000 1.174 354 D CA -0.262 53.771 54.000 0.056 0.000 1.008 354 D CB 0.528 41.363 40.800 0.058 0.000 1.101 354 D HN 0.467 nan 8.370 nan 0.000 0.516 355 H N -0.333 118.864 119.070 0.212 0.000 2.357 355 H HA -0.155 4.401 4.556 -0.001 0.000 0.296 355 H C 1.595 177.130 175.328 0.345 0.000 1.108 355 H CA 2.519 58.781 56.048 0.355 0.000 1.273 355 H CB 0.063 29.965 29.762 0.234 0.000 1.367 355 H HN 0.325 nan 8.280 nan 0.000 0.498 356 S N -0.490 115.345 115.700 0.225 0.000 2.446 356 S HA -0.077 4.392 4.470 -0.001 0.000 0.225 356 S C 1.476 176.037 174.600 -0.064 0.000 1.016 356 S CA 0.744 58.983 58.200 0.066 0.000 0.943 356 S CB 0.123 63.358 63.200 0.060 0.000 0.786 356 S HN 0.489 nan 8.310 nan 0.000 0.508 357 D N 1.197 121.511 120.400 -0.144 0.000 2.144 357 D HA -0.022 4.617 4.640 -0.001 0.000 0.200 357 D C 1.338 177.537 176.300 -0.168 0.000 0.978 357 D CA 0.800 54.580 54.000 -0.366 0.000 0.833 357 D CB -0.304 39.995 40.800 -0.836 0.000 0.961 357 D HN 0.312 nan 8.370 nan 0.000 0.470 358 F N 0.847 120.837 119.950 0.066 0.000 2.250 358 F HA -0.100 4.426 4.527 -0.001 0.000 0.301 358 F C 2.112 177.974 175.800 0.103 0.000 1.077 358 F CA 0.782 58.852 58.000 0.117 0.000 1.348 358 F CB -0.361 38.645 39.000 0.011 0.000 1.040 358 F HN 0.063 nan 8.300 nan 0.000 0.509 359 I N -4.087 116.483 120.570 -0.001 0.000 3.936 359 I HA 0.540 4.709 4.170 -0.001 0.000 0.330 359 I C 1.330 177.381 176.117 -0.110 0.000 1.509 359 I CA 0.400 61.624 61.300 -0.127 0.000 1.126 359 I CB 0.038 37.631 38.000 -0.679 0.000 1.115 359 I HN 0.075 nan 8.210 nan 0.000 0.424 360 G N 2.083 110.850 108.800 -0.055 0.000 2.153 360 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.252 360 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.252 360 G C 0.121 174.966 174.900 -0.092 0.000 0.994 360 G CA 0.328 45.389 45.100 -0.065 0.000 0.698 360 G HN 0.651 nan 8.290 nan 0.000 0.521 361 N N 0.791 119.419 118.700 -0.120 0.000 2.455 361 N HA 0.145 4.885 4.740 -0.001 0.000 0.258 361 N C -0.885 174.596 175.510 -0.048 0.000 1.158 361 N CA 0.013 53.007 53.050 -0.094 0.000 0.893 361 N CB 0.395 38.802 38.487 -0.132 0.000 1.173 361 N HN 0.304 nan 8.380 nan 0.000 0.503 362 D N 0.406 120.774 120.400 -0.054 0.000 2.408 362 D HA 0.280 4.920 4.640 -0.001 0.000 0.261 362 D C 0.587 176.870 176.300 -0.028 0.000 1.190 362 D CA -0.532 53.451 54.000 -0.028 0.000 0.910 362 D CB 1.162 41.936 40.800 -0.043 0.000 1.097 362 D HN 0.143 nan 8.370 nan 0.000 0.522 363 A N 3.865 126.672 122.820 -0.021 0.000 1.968 363 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 363 A C 2.118 179.687 177.584 -0.025 0.000 1.169 363 A CA 0.734 52.755 52.037 -0.027 0.000 0.638 363 A CB -0.261 18.721 19.000 -0.031 0.000 0.812 363 A HN 0.651 nan 8.150 nan 0.000 0.446 364 L N -0.313 120.900 121.223 -0.018 0.000 2.141 364 L HA -0.069 4.271 4.340 -0.001 0.000 0.209 364 L C 0.584 177.445 176.870 -0.016 0.000 1.094 364 L CA 0.581 55.411 54.840 -0.016 0.000 0.763 364 L CB -0.543 41.516 42.059 -0.000 0.000 0.908 364 L HN 0.271 nan 8.230 nan 0.000 0.437 365 D N 0.741 121.133 120.400 -0.013 0.000 2.383 365 D HA -0.008 4.631 4.640 -0.001 0.000 0.245 365 D C 1.361 177.636 176.300 -0.041 0.000 1.263 365 D CA 0.140 54.127 54.000 -0.020 0.000 0.936 365 D CB 1.075 41.879 40.800 0.006 0.000 1.053 365 D HN 0.180 nan 8.370 nan 0.000 0.507 366 T N 0.906 115.427 114.554 -0.056 0.000 2.904 366 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 366 T C 1.815 176.454 174.700 -0.103 0.000 1.059 366 T CA 0.636 62.698 62.100 -0.063 0.000 1.137 366 T CB 0.128 68.965 68.868 -0.052 0.000 0.879 366 T HN 0.246 nan 8.240 nan 0.000 0.467 367 K N 0.649 120.951 120.400 -0.163 0.000 2.034 367 K HA -0.134 4.185 4.320 -0.001 0.000 0.214 367 K C 0.778 177.165 176.600 -0.354 0.000 1.051 367 K CA 1.332 57.450 56.287 -0.281 0.000 0.931 367 K CB -0.298 31.955 32.500 -0.412 0.000 0.715 367 K HN 0.516 nan 8.250 nan 0.000 0.446 368 H N 1.195 120.124 119.070 -0.235 0.000 3.118 368 H HA 0.058 4.613 4.556 -0.001 0.000 0.266 368 H C 0.260 175.484 175.328 -0.173 0.000 1.465 368 H CA -0.118 55.749 56.048 -0.302 0.000 1.460 368 H CB -0.292 29.177 29.762 -0.488 0.000 1.661 368 H HN 0.241 nan 8.280 nan 0.000 0.516 369 S N 1.132 116.816 115.700 -0.026 0.000 2.606 369 S HA 0.209 4.678 4.470 -0.001 0.000 0.257 369 S C 1.654 176.272 174.600 0.029 0.000 1.327 369 S CA -0.257 57.944 58.200 0.002 0.000 0.984 369 S CB 1.206 64.413 63.200 0.011 0.000 0.941 369 S HN 0.546 nan 8.310 nan 0.000 0.576 370 A N 0.828 123.666 122.820 0.029 0.000 1.898 370 A HA 0.034 4.353 4.320 -0.001 0.000 0.216 370 A C 2.152 179.771 177.584 0.059 0.000 1.181 370 A CA 1.130 53.188 52.037 0.036 0.000 0.620 370 A CB -0.859 18.157 19.000 0.027 0.000 0.819 370 A HN 0.788 nan 8.150 nan 0.000 0.442 371 I N 0.104 120.718 120.570 0.073 0.000 2.286 371 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 371 I C 2.384 178.588 176.117 0.145 0.000 1.115 371 I CA 1.599 62.962 61.300 0.105 0.000 1.392 371 I CB -1.324 36.741 38.000 0.108 0.000 1.065 371 I HN 0.557 nan 8.210 nan 0.000 0.418 372 E N 0.984 121.275 120.200 0.152 0.000 2.077 372 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 372 E C 2.301 179.105 176.600 0.340 0.000 0.989 372 E CA 1.143 57.684 56.400 0.234 0.000 0.800 372 E CB -0.004 29.819 29.700 0.204 0.000 0.746 372 E HN 0.286 nan 8.360 nan 0.000 0.452 373 L N 0.636 122.031 121.223 0.287 0.000 2.046 373 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 373 L C 2.451 179.515 176.870 0.324 0.000 1.077 373 L CA 1.963 57.035 54.840 0.386 0.000 0.747 373 L CB -0.782 41.422 42.059 0.241 0.000 0.896 373 L HN 0.070 nan 8.230 nan 0.000 0.432 374 T N -0.550 114.046 114.554 0.071 0.000 2.821 374 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 374 T C 1.646 176.231 174.700 -0.192 0.000 1.046 374 T CA 1.432 63.370 62.100 -0.270 0.000 1.139 374 T CB -0.191 68.457 68.868 -0.367 0.000 0.871 374 T HN 0.400 nan 8.240 nan 0.000 0.454 375 N N 0.665 119.452 118.700 0.144 0.000 2.270 375 N HA 0.017 4.757 4.740 -0.001 0.000 0.181 375 N C 1.346 177.026 175.510 0.283 0.000 1.016 375 N CA 0.514 53.755 53.050 0.318 0.000 0.870 375 N CB -0.493 38.182 38.487 0.313 0.000 0.979 375 N HN 0.410 nan 8.380 nan 0.000 0.431 376 F N 0.459 120.476 119.950 0.112 0.000 2.186 376 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 376 F C 1.626 177.333 175.800 -0.155 0.000 1.090 376 F CA 1.141 59.118 58.000 -0.038 0.000 1.307 376 F CB -0.482 38.461 39.000 -0.094 0.000 1.019 376 F HN -0.028 nan 8.300 nan 0.000 0.489 377 Y N -0.579 119.556 120.300 -0.276 0.000 2.457 377 Y HA -0.083 4.467 4.550 -0.001 0.000 0.292 377 Y C 2.515 178.315 175.900 -0.168 0.000 1.125 377 Y CA 1.610 59.498 58.100 -0.352 0.000 1.254 377 Y CB -0.810 37.526 38.460 -0.207 0.000 1.012 377 Y HN 0.213 nan 8.280 nan 0.000 0.555 378 H N -1.967 117.171 119.070 0.113 0.000 2.353 378 H HA -0.195 4.360 4.556 -0.001 0.000 0.300 378 H C 2.512 177.851 175.328 0.018 0.000 1.090 378 H CA 1.321 57.451 56.048 0.137 0.000 1.327 378 H CB 0.013 29.895 29.762 0.199 0.000 1.383 378 H HN 0.224 nan 8.280 nan 0.000 0.508 379 S N 0.268 116.018 115.700 0.084 0.000 2.382 379 S HA -0.131 4.338 4.470 -0.001 0.000 0.228 379 S C 2.090 176.646 174.600 -0.074 0.000 1.027 379 S CA 1.145 59.351 58.200 0.010 0.000 0.991 379 S CB -0.265 62.940 63.200 0.009 0.000 0.823 379 S HN 0.336 nan 8.310 nan 0.000 0.469 380 I N 1.953 122.355 120.570 -0.281 0.000 2.202 380 I HA -0.131 4.038 4.170 -0.001 0.000 0.242 380 I C 2.773 178.747 176.117 -0.238 0.000 1.091 380 I CA 1.379 62.516 61.300 -0.273 0.000 1.368 380 I CB -0.467 37.210 38.000 -0.538 0.000 1.058 380 I HN 0.468 nan 8.210 nan 0.000 0.410 381 S N -0.037 115.495 115.700 -0.280 0.000 2.423 381 S HA -0.160 4.309 4.470 -0.001 0.000 0.231 381 S C 1.543 176.014 174.600 -0.215 0.000 1.014 381 S CA 1.106 59.049 58.200 -0.428 0.000 0.965 381 S CB -0.397 62.546 63.200 -0.427 0.000 0.785 381 S HN 0.346 nan 8.310 nan 0.000 0.495 382 D N 0.888 121.260 120.400 -0.047 0.000 2.097 382 D HA -0.054 4.585 4.640 -0.001 0.000 0.197 382 D C 1.618 177.913 176.300 -0.008 0.000 0.984 382 D CA 1.186 55.202 54.000 0.027 0.000 0.826 382 D CB -0.614 40.230 40.800 0.073 0.000 0.973 382 D HN 0.554 nan 8.370 nan 0.000 0.460 383 Y N 1.440 121.663 120.300 -0.127 0.000 2.207 383 Y HA -0.158 4.391 4.550 -0.001 0.000 0.287 383 Y C 1.908 177.670 175.900 -0.231 0.000 1.156 383 Y CA 1.326 59.340 58.100 -0.144 0.000 1.182 383 Y CB -0.487 37.908 38.460 -0.109 0.000 0.979 383 Y HN -0.046 nan 8.280 nan 0.000 0.521 384 L N -0.767 120.096 121.223 -0.600 0.000 2.156 384 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 384 L C 2.320 178.903 176.870 -0.478 0.000 1.095 384 L CA 0.710 55.050 54.840 -0.833 0.000 0.770 384 L CB -0.484 40.921 42.059 -1.091 0.000 0.914 384 L HN 0.271 nan 8.230 nan 0.000 0.439 385 M N -0.549 118.914 119.600 -0.228 0.000 2.200 385 M HA -0.123 4.357 4.480 -0.001 0.000 0.265 385 M C 2.312 178.548 176.300 -0.107 0.000 1.066 385 M CA 1.498 56.762 55.300 -0.060 0.000 1.127 385 M CB -1.036 31.603 32.600 0.065 0.000 1.379 385 M HN 0.161 nan 8.290 nan 0.000 0.420 386 R N 0.080 120.488 120.500 -0.152 0.000 2.105 386 R HA -0.092 4.247 4.340 -0.001 0.000 0.239 386 R C 2.177 178.336 176.300 -0.236 0.000 1.135 386 R CA 1.240 57.253 56.100 -0.145 0.000 0.967 386 R CB -0.436 29.802 30.300 -0.104 0.000 0.861 386 R HN 0.337 nan 8.270 nan 0.000 0.442 387 I N 0.631 120.951 120.570 -0.416 0.000 2.252 387 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 387 I C 2.068 178.012 176.117 -0.288 0.000 1.102 387 I CA 1.367 62.321 61.300 -0.576 0.000 1.385 387 I CB -0.230 37.267 38.000 -0.838 0.000 1.064 387 I HN 0.210 nan 8.210 nan 0.000 0.414 388 E N 0.655 120.766 120.200 -0.149 0.000 2.153 388 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 388 E C 2.082 178.660 176.600 -0.036 0.000 0.988 388 E CA 1.051 57.431 56.400 -0.034 0.000 0.811 388 E CB -0.024 29.704 29.700 0.047 0.000 0.746 388 E HN 0.360 nan 8.360 nan 0.000 0.466 389 K N 0.938 121.307 120.400 -0.050 0.000 2.001 389 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 389 K C 2.131 178.715 176.600 -0.028 0.000 1.048 389 K CA 1.181 57.449 56.287 -0.031 0.000 0.932 389 K CB -0.128 32.355 32.500 -0.029 0.000 0.715 389 K HN 0.061 nan 8.250 nan 0.000 0.437 390 A N 1.326 124.119 122.820 -0.044 0.000 1.908 390 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 390 A C 1.958 179.552 177.584 0.017 0.000 1.181 390 A CA 1.807 53.837 52.037 -0.011 0.000 0.627 390 A CB -0.495 18.500 19.000 -0.009 0.000 0.818 390 A HN 0.366 nan 8.150 nan 0.000 0.445 391 E N 0.605 120.812 120.200 0.012 0.000 2.028 391 E HA -0.053 4.296 4.350 -0.001 0.000 0.190 391 E C 1.691 178.296 176.600 0.007 0.000 0.984 391 E CA 0.974 57.392 56.400 0.031 0.000 0.800 391 E CB -0.564 29.159 29.700 0.038 0.000 0.758 391 E HN 0.701 nan 8.360 nan 0.000 0.448 392 S N 0.000 115.697 115.700 -0.005 0.000 2.498 392 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 392 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 392 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 392 S HN 0.000 nan 8.310 nan 0.000 0.517